9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole

C48H29N3S — CID 170183377

About 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole

9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole (PubChem CID 170183377) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole.

Molecular Properties

• Compound Name: 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole
• PubChem CID: 170183377
• Molecular Formula: C48H29N3S
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.21
• IUPAC Name: 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c6c(cccc46)-c4ccc(-n6c7ccccc7c7ccccc76)cc4S5)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C48H29N3S/c1-2-12-30(13-3-1)31-14-10-15-32(28-31)47-40-18-4-7-21-41(40)49-48(50-47)39-26-27-44-46-37(19-11-20-38(39)46)36-25-24-33(29-45(36)52-44)51-42-22-8-5-16-34(42)35-17-6-9-23-43(35)51/h1-29H
• InChIKey: OTJVYVPECYVMNM-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole?

The IUPAC name of 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole (CID 170183377) is 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole.

What is the SMILES notation for 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole?

The canonical SMILES for 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc5c6c(cccc46)-c4ccc(-n6c7ccccc7c7ccccc76)cc4S5)nc4ccccc34)c2)cc1.

What is the InChIKey of 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole?

The InChIKey is OTJVYVPECYVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-2-12-30(13-3-1)31-14-10-15-32(28-31)47-40-18-4-7-21-41(40)49-48(50-47)39-26-27-44-46-37(19-11-20-38(39)46)36-25-24-33(29-45(36)52-44)51-42-22-8-5-16-34(42)35-17-6-9-23-43(35)51/h1-29H.

What are the key properties of 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole?

9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole has a molecular weight of 679.85 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[12-[4-(3-phenylphenyl)quinazolin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-yl]carbazole is sourced from PubChem (CID 170183377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).