13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C51H31N3S2 — CID 126718425

About 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 126718425) has the molecular formula C51H31N3S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 126718425
• Molecular Formula: C51H31N3S2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.20
• IUPAC Name: 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc3sc4ccccc4c3c2)c2sc3ccc4ccccc4c3c2n1
• InChI: InChI=1S/C51H31N3S2/c1-51(2)38-16-8-5-15-34(38)45-35-27-36-32-13-6-9-17-40(32)54(41(36)26-29(35)19-22-39(45)51)50-52-47(30-21-23-43-37(25-30)33-14-7-10-18-42(33)55-43)49-48(53-50)46-31-12-4-3-11-28(31)20-24-44(46)56-49/h3-27H,1-2H3
• InChIKey: SARKMZIQJCGUKY-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 126718425) is 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is CC1(C)c2ccccc2-c2c1ccc1cc3c(cc21)c1ccccc1n3-c1nc(-c2ccc3sc4ccccc4c3c2)c2sc3ccc4ccccc4c3c2n1.

What is the InChIKey of 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is SARKMZIQJCGUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S2/c1-51(2)38-16-8-5-15-34(38)45-35-27-36-32-13-6-9-17-40(32)54(41(36)26-29(35)19-22-39(45)51)50-52-47(30-21-23-43-37(25-30)33-14-7-10-18-42(33)55-43)49-48(53-50)46-31-12-4-3-11-28(31)20-24-44(46)56-49/h3-27H,1-2H3.

What are the key properties of 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 749.96 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 126718425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).