5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole

C44H27NS — CID 170039205

About 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole

5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole (PubChem CID 170039205) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
• PubChem CID: 170039205
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc(-n2c3cc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4S5)ccc3c3cc4ccccc4cc32)cc1
• InChI: InChI=1S/C44H27NS/c1-2-13-31(14-3-1)45-40-27-30(21-22-35(40)39-25-28-11-4-5-12-29(28)26-41(39)45)32-15-6-7-16-33(32)34-23-24-43-44-37(34)18-10-19-38(44)36-17-8-9-20-42(36)46-43/h1-27H
• InChIKey: ZTARBSIFYZIMMF-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?

The IUPAC name of 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole (CID 170039205) is 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?

The canonical SMILES for 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole is c1ccc(-n2c3cc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4S5)ccc3c3cc4ccccc4cc32)cc1.

What is the InChIKey of 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?

The InChIKey is ZTARBSIFYZIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-13-31(14-3-1)45-40-27-30(21-22-35(40)39-25-28-11-4-5-12-29(28)26-41(39)45)32-15-6-7-16-33(32)34-23-24-43-44-37(34)18-10-19-38(44)36-17-8-9-20-42(36)46-43/h1-27H.

What are the key properties of 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole?

5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole has a molecular weight of 601.77 g/mol, XLogP of 12.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-3-[2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 170039205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).