7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole

C44H27NS — CID 170044058

About 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole

7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole (PubChem CID 170044058) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole
• PubChem CID: 170044058
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)c4)cc32)cc1
• InChI: InChI=1S/C44H27NS/c1-2-15-32(16-3-1)45-39-21-7-6-19-36(39)44-34-18-5-4-17-33(34)37(27-40(44)45)31-14-8-13-29(25-31)30-23-24-41-38(26-30)35-20-9-11-28-12-10-22-42(46-41)43(28)35/h1-27H
• InChIKey: AAQSBRQPPHDRIG-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 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole?

The IUPAC name of 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole (CID 170044058) is 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole.

What is the SMILES notation for 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole?

The canonical SMILES for 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole is c1ccc(-n2c3ccccc3c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)-c5cccc7cccc(c57)S6)c4)cc32)cc1.

What is the InChIKey of 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole?

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

What are the key properties of 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole?

7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]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 7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole is sourced from PubChem (CID 170044058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).