7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole

C44H29NS — CID 170045040

About 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole

7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole (PubChem CID 170045040) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole.

Molecular Properties

• Compound Name: 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole
• PubChem CID: 170045040
• Molecular Formula: C44H29NS
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.20
• IUPAC Name: 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole
• SMILES: C1=CCC(n2c3ccc4ccccc4c3c3cccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c32)C=C1
• InChI: InChI=1S/C44H29NS/c1-2-11-31(12-3-1)45-39-26-24-28-10-4-5-13-33(28)42(39)38-18-8-15-34(44(38)45)30-22-20-29(21-23-30)32-25-27-41-43-36(32)16-9-17-37(43)35-14-6-7-19-40(35)46-41/h1-11,13-27,31H,12H2
• InChIKey: INYCYVAWJKQIBN-UHFFFAOYSA-N
• XLogP: 12.62
• 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	603.79
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole?

The IUPAC name of 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole (CID 170045040) is 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole.

What is the SMILES notation for 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole?

The canonical SMILES for 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole is C1=CCC(n2c3ccc4ccccc4c3c3cccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5S6)cc4)c32)C=C1.

What is the InChIKey of 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole?

The InChIKey is INYCYVAWJKQIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-11-31(12-3-1)45-39-26-24-28-10-4-5-13-33(28)42(39)38-18-8-15-34(44(38)45)30-22-20-29(21-23-30)32-25-27-41-43-36(32)16-9-17-37(43)35-14-6-7-19-40(35)46-41/h1-11,13-27,31H,12H2.

What are the key properties of 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole?

7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole has a molecular weight of 603.79 g/mol, XLogP of 12.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexa-2,4-dien-1-yl-8-[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[c]carbazole is sourced from PubChem (CID 170045040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).