15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C57H36N4S — CID 129297880

About 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129297880) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 129297880
• Molecular Formula: C57H36N4S
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.27
• IUPAC Name: 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: CC1(C)c2ccccc2-c2cc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc6c7c(cccc7n5)Sc5ccccc5-6)cc4c4ccc5ccccc5c43)ccc21
• InChI: InChI=1S/C57H36N4S/c1-57(2)45-17-8-5-14-38(45)42-32-36(25-27-46(42)57)60-49-28-23-35(31-44(49)40-26-22-33-12-3-4-13-37(33)55(40)60)34-24-29-50-43(30-34)39-15-6-9-19-48(39)61(50)56-58-47-18-11-21-52-53(47)54(59-56)41-16-7-10-20-51(41)62-52/h3-32H,1-2H3
• InChIKey: PCJZFAMFXWTEPF-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129297880) is 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CC1(C)c2ccccc2-c2cc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc6c7c(cccc7n5)Sc5ccccc5-6)cc4c4ccc5ccccc5c43)ccc21.

What is the InChIKey of 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is PCJZFAMFXWTEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-57(2)45-17-8-5-14-38(45)42-32-36(25-27-46(42)57)60-49-28-23-35(31-44(49)40-26-22-33-12-3-4-13-37(33)55(40)60)34-24-29-50-43(30-34)39-15-6-9-19-48(39)61(50)56-58-47-18-11-21-52-53(47)54(59-56)41-16-7-10-20-51(41)62-52/h3-32H,1-2H3.

What are the key properties of 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 809.01 g/mol, XLogP of 15.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[11-(9,9-dimethylfluoren-3-yl)benzo[a]carbazol-8-yl]carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129297880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).