15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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

C49H32N4S — CID 139539156

About 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 139539156) has the molecular formula C49H32N4S and a molecular weight of 708.89 g/mol. Its IUPAC name is 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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: 139539156
• Molecular Formula: C49H32N4S
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.23
• IUPAC Name: 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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: CC1C=Cc2c(n(-c3nc4c5c(cccc5n3)Sc3ccccc3-4)c3ccc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc23)C1
• InChI: InChI=1S/C49H32N4S/c1-29-18-21-35-37-26-32(33-19-22-41-38(27-33)39-25-30-10-5-6-11-31(30)28-44(39)52(41)34-12-3-2-4-13-34)20-23-42(37)53(43(35)24-29)49-50-40-15-9-17-46-47(40)48(51-49)36-14-7-8-16-45(36)54-46/h2-23,25-29H,24H2,1H3
• InChIKey: WGZQEECZIDZDCQ-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 139539156) is 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 CC1C=Cc2c(n(-c3nc4c5c(cccc5n3)Sc3ccccc3-4)c3ccc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc23)C1.

What is the InChIKey of 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 WGZQEECZIDZDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4S/c1-29-18-21-35-37-26-32(33-19-22-41-38(27-33)39-25-30-10-5-6-11-31(30)28-44(39)52(41)34-12-3-2-4-13-34)20-23-42(37)53(43(35)24-29)49-50-40-15-9-17-46-47(40)48(51-49)36-14-7-8-16-45(36)54-46/h2-23,25-29H,24H2,1H3.

What are the key properties of 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 708.89 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-methyl-6-(5-phenylbenzo[b]carbazol-2-yl)-1,2-dihydrocarbazol-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 139539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).