13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

C71H40N6S2 — CID 129236780

About 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (PubChem CID 129236780) has the molecular formula C71H40N6S2 and a molecular weight of 1041.28 g/mol. Its IUPAC name is 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.

Molecular Properties

• Compound Name: 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
• PubChem CID: 129236780
• Molecular Formula: C71H40N6S2
• Molecular Weight: 1041.28 g/mol
• Exact Mass: 1040.28
• IUPAC Name: 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7sc8c(-n9c%10ccccc%10c%10ccccc%109)nccc8c7c6)ccc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C71H40N6S2/c1-2-16-41(17-3-1)66-50-21-4-10-24-56(50)73-71(74-66)77-60-28-14-8-22-51(60)64-65-52-23-9-15-29-62(52)78-68(65)55-39-42(30-33-48(55)67(64)77)43-31-34-61-53(38-43)47-20-7-11-25-57(47)75(61)44-32-35-63-54(40-44)49-36-37-72-70(69(49)79-63)76-58-26-12-5-18-45(58)46-19-6-13-27-59(46)76/h1-40H
• InChIKey: MSVWXMOSNFNGPY-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 53.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.28
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The IUPAC name of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (CID 129236780) is 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.

What is the SMILES notation for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The canonical SMILES for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7sc8c(-n9c%10ccccc%10c%10ccccc%109)nccc8c7c6)ccc5c43)nc3ccccc23)cc1.

What is the InChIKey of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The InChIKey is MSVWXMOSNFNGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H40N6S2/c1-2-16-41(17-3-1)66-50-21-4-10-24-56(50)73-71(74-66)77-60-28-14-8-22-51(60)64-65-52-23-9-15-29-62(52)78-68(65)55-39-42(30-33-48(55)67(64)77)43-31-34-61-53(38-43)47-20-7-11-25-57(47)75(61)44-32-35-63-54(40-44)49-36-37-72-70(69(49)79-63)76-58-26-12-5-18-45(58)46-19-6-13-27-59(46)76/h1-40H.

What are the key properties of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene has a molecular weight of 1041.28 g/mol, XLogP of 19.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is sourced from PubChem (CID 129236780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).