13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine

C205H169N9OS8 — CID 167598118

IUPAC13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cc(C(C)(C)C)cc4c2sc4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)sc5ccccc56)ccc4c23)c2ccc3c(c2)sc2ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8ccc(C(C)(C)C)cc8)ccc7c6n(c45)c32)cc1.Cc1ccc(N(c2ccc3c(c2)oc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10c%11ccccc%11ccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C73H63N3S3.C72H49N3OS3.C60H57N3S2/c1-70(2,3)42-20-24-45(25-21-42)74(48-28-32-53-51-16-12-14-18-60(51)77-62(53)39-48)47-30-34-55-59(38-47)73(10,11)65-57-36-44(72(7,8)9)37-58-66(57)76(67(55)65)68-56-35-31-50(41-64(56)79-69(58)68)75(46-26-22-43(23-27-46)71(4,5)6)49-29-33-54-52-17-13-15-19-61(52)78-63(54)40-49;1-40-20-26-45(27-21-40)73(57-16-10-18-60-63(57)53-32-24-42-12-6-8-14-49(42)69(53)77-60)47-30-34-51-59(38-47)76-68-55-36-44(72(3,4)5)37-56-65(55)75(66(51)68)67-52-35-31-48(39-62(52)79-71(56)67)74(46-28-22-41(2)23-29-46)58-17-11-19-61-64(58)54-33-25-43-13-7-9-15-50(43)70(54)78-61;1-36-12-20-41(21-13-36)61(43-24-16-38(17-25-43)58(3,4)5)45-28-30-47-51(34-45)64-56-49-32-40(60(9,10)11)33-50-53(49)63(54(47)56)55-48-31-29-46(35-52(48)65-57(50)55)62(42-22-14-37(2)15-23-42)44-26-18-39(19-27-44)59(6,7)8/h12-41H,1-11H3;6-39H,1-5H3;12-35H,1-11H3
InChIKeyJIXILTSHDFMKMG-UHFFFAOYSA-N
MW3031.20 g/mol
LogP64.18
Rot. Bonds18

About 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine

13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine (PubChem CID 167598118) has the molecular formula C205H169N9OS8 and a molecular weight of 3031.20 g/mol. Its IUPAC name is 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine.

Molecular Properties

Compound Name13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine
PubChem CID167598118
Molecular FormulaC205H169N9OS8
Molecular Weight3031.20 g/mol
Exact Mass3028.12
IUPAC Name13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cc(C(C)(C)C)cc4c2sc4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)sc5ccccc56)ccc4c23)c2ccc3c(c2)sc2ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8ccc(C(C)(C)C)cc8)ccc7c6n(c45)c32)cc1.Cc1ccc(N(c2ccc3c(c2)oc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10c%11ccccc%11ccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C73H63N3S3.C72H49N3OS3.C60H57N3S2/c1-70(2,3)42-20-24-45(25-21-42)74(48-28-32-53-51-16-12-14-18-60(51)77-62(53)39-48)47-30-34-55-59(38-47)73(10,11)65-57-36-44(72(7,8)9)37-58-66(57)76(67(55)65)68-56-35-31-50(41-64(56)79-69(58)68)75(46-26-22-43(23-27-46)71(4,5)6)49-29-33-54-52-17-13-15-19-61(52)78-63(54)40-49;1-40-20-26-45(27-21-40)73(57-16-10-18-60-63(57)53-32-24-42-12-6-8-14-49(42)69(53)77-60)47-30-34-51-59(38-47)76-68-55-36-44(72(3,4)5)37-56-65(55)75(66(51)68)67-52-35-31-48(39-62(52)79-71(56)67)74(46-28-22-41(2)23-29-46)58-17-11-19-61-64(58)54-33-25-43-13-7-9-15-50(43)70(54)78-61;1-36-12-20-41(21-13-36)61(43-24-16-38(17-25-43)58(3,4)5)45-28-30-47-51(34-45)64-56-49-32-40(60(9,10)11)33-50-53(49)63(54(47)56)55-48-31-29-46(35-52(48)65-57(50)55)62(42-22-14-37(2)15-23-42)44-26-18-39(19-27-44)59(6,7)8/h12-41H,1-11H3;6-39H,1-5H3;12-35H,1-11H3
InChIKeyJIXILTSHDFMKMG-UHFFFAOYSA-N
XLogP64.18
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003031.20
LogP ≤ 564.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine with MolForge

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Related Compounds

6,8-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 176751242
13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
CID 166048743
6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
CID 166048686
17,17-dimethyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[2,3-b][1]benzofuran-4-yl)-9-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;6-N,6-N,20-N,20-N-tetrakis(2-tert-butylphenyl)-23,23-dimethyl-3-oxa-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine
CID 167609057
6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
CID 167643269
9-tert-butyl-N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-3-amine;N-dibenzothiophen-2-yl-8-isocyano-N-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-naphthalen-2-ylbenzo[a]fluoren-6-amine;N-naphtho[1,2-b][1]benzothiol-5-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 165007469
8-N-dibenzofuran-2-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N,3-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;8-N-dibenzofuran-3-yl-1-N,1-N,3-N,3-N,8-N-pentakis-phenyldibenzothiophene-1,3,8-triamine;8-N-dibenzothiophen-4-yl-8-N-naphthalen-2-yl-1-N,1-N,3-N,3-N-tetraphenyldibenzothiophene-1,3,8-triamine;8-N-dibenzothiophen-1-yl-1-N,1-N,3-N,3-N,8-N-pentakis-phenyldibenzothiophene-1,3,8-triamine
CID 157450308
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)fluoren-2-amine
CID 166939643
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-dimethylfluoren-2-amine
CID 168801821
3-tert-butyldibenzofuran;3-tert-butyldibenzothiophene;N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-tert-butylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;N-(4-tert-butylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 157361059
N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
CID 168801945
N,N-bis(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine;N-(4-phenylphenyl)-N-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)dibenzofuran-3-amine
CID 161049325

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine?
The IUPAC name of 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine (CID 167598118) is 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine.
What is the SMILES notation for 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine?
The canonical SMILES for 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cc(C(C)(C)C)cc4c2sc4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)sc5ccccc56)ccc4c23)c2ccc3c(c2)sc2ccccc23)cc1.Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)sc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8ccc(C(C)(C)C)cc8)ccc7c6n(c45)c32)cc1.Cc1ccc(N(c2ccc3c(c2)oc2c4cc(C(C)(C)C)cc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10c%11ccccc%11ccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4c5ccccc5ccc4c23)cc1.
What is the InChIKey of 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine?
The InChIKey is JIXILTSHDFMKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H63N3S3.C72H49N3OS3.C60H57N3S2/c1-70(2,3)42-20-24-45(25-21-42)74(48-28-32-53-51-16-12-14-18-60(51)77-62(53)39-48)47-30-34-55-59(38-47)73(10,11)65-57-36-44(72(7,8)9)37-58-66(57)76(67(55)65)68-56-35-31-50(41-64(56)79-69(58)68)75(46-26-22-43(23-27-46)71(4,5)6)49-29-33-54-52-17-13-15-19-61(52)78-63(54)40-49;1-40-20-26-45(27-21-40)73(57-16-10-18-60-63(57)53-32-24-42-12-6-8-14-49(42)69(53)77-60)47-30-34-51-59(38-47)76-68-55-36-44(72(3,4)5)37-56-65(55)75(66(51)68)67-52-35-31-48(39-62(52)79-71(56)67)74(46-28-22-41(2)23-29-46)58-17-11-19-61-64(58)54-33-25-43-13-7-9-15-50(43)70(54)78-61;1-36-12-20-41(21-13-36)61(43-24-16-38(17-25-43)58(3,4)5)45-28-30-47-51(34-45)64-56-49-32-40(60(9,10)11)33-50-53(49)63(54(47)56)55-48-31-29-46(35-52(48)65-57(50)55)62(42-22-14-37(2)15-23-42)44-26-18-39(19-27-44)59(6,7)8/h12-41H,1-11H3;6-39H,1-5H3;12-35H,1-11H3.
What are the key properties of 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine?
13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine has a molecular weight of 3031.20 g/mol, XLogP of 64.18, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine is sourced from PubChem (CID 167598118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).