5-phenyl-11-[4-(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 170041619

About 5-phenyl-11-[4-(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-11-[4-(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 170041619) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 5-phenyl-11-[4-(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-11-[4-(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: 170041619
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 5-phenyl-11-[4-(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(-n2c3ccccc3c3c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c4ccccc4cc32)cc1
• InChI: InChI=1S/C44H27NS/c1-2-12-31(13-3-1)45-38-19-8-6-16-37(38)44-39(45)27-30-11-4-5-14-33(30)42(44)29-23-21-28(22-24-29)32-25-26-41-43-35(32)17-10-18-36(43)34-15-7-9-20-40(34)46-41/h1-27H
• InChIKey: XPDBOXFPOJELRX-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-11-[4-(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-11-[4-(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 170041619) is 5-phenyl-11-[4-(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-11-[4-(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-11-[4-(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(-n2c3ccccc3c3c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c4ccccc4cc32)cc1.

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

What are the key properties of 5-phenyl-11-[4-(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-11-[4-(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-11-[4-(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 170041619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).