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

C44H24S2 — CID 122694661

IUPAC15,37-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
SMILESc1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21
InChIInChI=1S/C44H24S2/c1-7-25-8-2-12-30-28-20-22-40-38(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/h1-24H
InChIKeyFFVOQTSDUPXWCF-UHFFFAOYSA-N
MW616.81 g/mol
LogP13.90
Rot. Bonds

About 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

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 (PubChem CID 122694661) has the molecular formula C44H24S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,37-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
PubChem CID122694661
Molecular FormulaC44H24S2
Molecular Weight616.81 g/mol
Exact Mass616.13
IUPAC Name15,37-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
SMILESc1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21
InChIInChI=1S/C44H24S2/c1-7-25-8-2-12-30-28-20-22-40-38(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/h1-24H
InChIKeyFFVOQTSDUPXWCF-UHFFFAOYSA-N
XLogP13.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
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
pentaphene;perylene
CID 159419403
N-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
2,25-dithiaheptacyclo[15.9.1.118,22.03,8.09,27.010,15.026,28]octacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22(28),23-tridecaene
CID 149468853
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
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
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3cc4ccc3sc2c(c1)c1cccc2cccc(c3cccc5c6cc(ccc6sc53)c3cccc5cccc4c53)c21.
What is the InChIKey of 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?
The InChIKey is FFVOQTSDUPXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24S2/c1-7-25-8-2-12-30-28-20-22-40-38(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/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 616.81 g/mol, XLogP of 13.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122694661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).