40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene

C216H118N6S10 — CID 158447033

IUPAC40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene
SMILESCc1c2ccc3sc4ccc(cc4c13)c1cccc3cccc(c4ccc5sc6ccc(c(C)c6c5c4)c4cccc5cccc2c54)c31.c1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21.c1cc2cccc3c4ccc5sc6ccc(cc6c5c4)c4cccc5cccc(c6ccc7sc8ccc(cc8c7c6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7sc8ccc(cc8c7n6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6ncc(cc6c5c4)c4cccc5cccc(c6cnc7sc8ccc(cc8c7c6)c(c1)c23)c54
InChIInChI=1S/C46H28S2.2C44H24S2.C42H22N2S2.C40H20N4S2/c1-25-31-17-21-41-43(25)37-23-29(15-19-39(37)47-41)33-11-3-7-27-8-4-12-34(45(27)33)30-16-20-40-38(24-30)44-26(2)32(18-22-42(44)48-40)36-14-6-10-28-9-5-13-35(31)46(28)36;1-7-25-8-2-12-30-28-20-22-40-38(24-28)36-18-6-16-34(44(36)46-40)32-14-4-10-26-9-3-13-31(42(26)32)33-15-5-17-35-37-23-27(29(11-1)41(25)30)19-21-39(37)45-43(33)35;1-5-25-6-2-10-32-28-14-18-41-37(22-28)38-24-30(16-20-42(38)46-41)34-12-4-8-26-7-3-11-33(44(26)34)29-15-19-40-36(23-29)35-21-27(13-17-39(35)45-40)31(9-1)43(25)32;1-5-23-6-2-10-30-26-14-16-38-34(18-26)36-20-28(22-44-42(36)46-38)32-12-4-8-24-7-3-11-31(40(24)32)27-19-35-33-17-25(29(9-1)39(23)30)13-15-37(33)45-41(35)43-21-27;1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h3-24H,1-2H3;2*1-24H;1-22H;1-20H
InChIKeyHDNBPYVXRJLEFZ-UHFFFAOYSA-N
MW3118.03 g/mol
LogP66.51
Rot. Bonds

About 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene

40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene (PubChem CID 158447033) has the molecular formula C216H118N6S10 and a molecular weight of 3118.03 g/mol. Its IUPAC name is 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene.

Molecular Properties

Compound Name40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene
PubChem CID158447033
Molecular FormulaC216H118N6S10
Molecular Weight3118.03 g/mol
Exact Mass3114.66
IUPAC Name40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene
SMILESCc1c2ccc3sc4ccc(cc4c13)c1cccc3cccc(c4ccc5sc6ccc(c(C)c6c5c4)c4cccc5cccc2c54)c31.c1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21.c1cc2cccc3c4ccc5sc6ccc(cc6c5c4)c4cccc5cccc(c6ccc7sc8ccc(cc8c7c6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7sc8ccc(cc8c7n6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6ncc(cc6c5c4)c4cccc5cccc(c6cnc7sc8ccc(cc8c7c6)c(c1)c23)c54
InChIInChI=1S/C46H28S2.2C44H24S2.C42H22N2S2.C40H20N4S2/c1-25-31-17-21-41-43(25)37-23-29(15-19-39(37)47-41)33-11-3-7-27-8-4-12-34(45(27)33)30-16-20-40-38(24-30)44-26(2)32(18-22-42(44)48-40)36-14-6-10-28-9-5-13-35(31)46(28)36;1-7-25-8-2-12-30-28-20-22-40-38(24-28)36-18-6-16-34(44(36)46-40)32-14-4-10-26-9-3-13-31(42(26)32)33-15-5-17-35-37-23-27(29(11-1)41(25)30)19-21-39(37)45-43(33)35;1-5-25-6-2-10-32-28-14-18-41-37(22-28)38-24-30(16-20-42(38)46-41)34-12-4-8-26-7-3-11-33(44(26)34)29-15-19-40-36(23-29)35-21-27(13-17-39(35)45-40)31(9-1)43(25)32;1-5-23-6-2-10-30-26-14-16-38-34(18-26)36-20-28(22-44-42(36)46-38)32-12-4-8-24-7-3-11-31(40(24)32)27-19-35-33-17-25(29(9-1)39(23)30)13-15-37(33)45-41(35)43-21-27;1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h3-24H,1-2H3;2*1-24H;1-22H;1-20H
InChIKeyHDNBPYVXRJLEFZ-UHFFFAOYSA-N
XLogP66.51
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003118.03
LogP ≤ 566.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene with MolForge

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Related Compounds

15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene
CID 122694655
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
5-methyl-6-(2-methylphenyl)benzo[c]phenanthrene;8-methylnaphtho[1,2-b][1]benzothiole
CID 144754245
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130225985
20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123262812
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134389
13-methyl-17-thia-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 10977847

Frequently Asked Questions

What is the IUPAC name of 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene?
The IUPAC name of 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene (CID 158447033) is 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene.
What is the SMILES notation for 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene?
The canonical SMILES for 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene is Cc1c2ccc3sc4ccc(cc4c13)c1cccc3cccc(c4ccc5sc6ccc(c(C)c6c5c4)c4cccc5cccc2c54)c31.c1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21.c1cc2cccc3c4ccc5sc6ccc(cc6c5c4)c4cccc5cccc(c6ccc7sc8ccc(cc8c7c6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7sc8ccc(cc8c7n6)c(c1)c23)c54.c1cc2cccc3c4ccc5sc6ncc(cc6c5c4)c4cccc5cccc(c6cnc7sc8ccc(cc8c7c6)c(c1)c23)c54.
What is the InChIKey of 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene?
The InChIKey is HDNBPYVXRJLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S2.2C44H24S2.C42H22N2S2.C40H20N4S2/c1-25-31-17-21-41-43(25)37-23-29(15-19-39(37)47-41)33-11-3-7-27-8-4-12-34(45(27)33)30-16-20-40-38(24-30)44-26(2)32(18-22-42(44)48-40)36-14-6-10-28-9-5-13-35(31)46(28)36;1-7-25-8-2-12-30-28-20-22-40-38(24-28)36-18-6-16-34(44(36)46-40)32-14-4-10-26-9-3-13-31(42(26)32)33-15-5-17-35-37-23-27(29(11-1)41(25)30)19-21-39(37)45-43(33)35;1-5-25-6-2-10-32-28-14-18-41-37(22-28)38-24-30(16-20-42(38)46-41)34-12-4-8-26-7-3-11-33(44(26)34)29-15-19-40-36(23-29)35-21-27(13-17-39(35)45-40)31(9-1)43(25)32;1-5-23-6-2-10-30-26-14-16-38-34(18-26)36-20-28(22-44-42(36)46-38)32-12-4-8-24-7-3-11-31(40(24)32)27-19-35-33-17-25(29(9-1)39(23)30)13-15-37(33)45-41(35)43-21-27;1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h3-24H,1-2H3;2*1-24H;1-22H;1-20H.
What are the key properties of 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene?
40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene has a molecular weight of 3118.03 g/mol, XLogP of 66.51, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 40,46-dimethyl-41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-4,28-diazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene;41,45-dithia-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene;15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene;41,45-dithiaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2(46),3,5,7,9,11(44),12,14,16(43),17,19,21(42),22,24,26,28,30(40),31,33,35(39),36-docosaene is sourced from PubChem (CID 158447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).