10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole

C54H37N3S — CID 166905212

About 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole

10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole (PubChem CID 166905212) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole
• PubChem CID: 166905212
• Molecular Formula: C54H37N3S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.27
• IUPAC Name: 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole
• SMILES: CC1CC=CC=C1C1=C(c2nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6c8ccccc8ccc6n7-c6ccccc6)cc5c34)c3ccccc3n2)C=CC1
• InChI: InChI=1S/C54H37N3S/c1-33-13-5-7-17-38(33)40-20-11-21-41(40)54-55-46-23-10-9-19-42(46)53(56-54)43-22-12-24-50-52(43)45-32-36(27-30-49(45)58-50)35-26-28-47-44(31-35)51-39-18-8-6-14-34(39)25-29-48(51)57(47)37-15-3-2-4-16-37/h2-12,14-19,21-33H,13,20H2,1H3
• InChIKey: NFWQVYSLHULSFC-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole?

The IUPAC name of 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole (CID 166905212) is 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole.

What is the SMILES notation for 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole?

The canonical SMILES for 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole is CC1CC=CC=C1C1=C(c2nc(-c3cccc4sc5ccc(-c6ccc7c(c6)c6c8ccccc8ccc6n7-c6ccccc6)cc5c34)c3ccccc3n2)C=CC1.

What is the InChIKey of 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole?

The InChIKey is NFWQVYSLHULSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-33-13-5-7-17-38(33)40-20-11-21-41(40)54-55-46-23-10-9-19-42(46)53(56-54)43-22-12-24-50-52(43)45-32-36(27-30-49(45)58-50)35-26-28-47-44(31-35)51-39-18-8-6-14-34(39)25-29-48(51)57(47)37-15-3-2-4-16-37/h2-12,14-19,21-33H,13,20H2,1H3.

What are the key properties of 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole?

10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole has a molecular weight of 759.98 g/mol, XLogP of 14.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-[2-[2-(6-methylcyclohexa-1,3-dien-1-yl)cyclopenta-1,4-dien-1-yl]quinazolin-4-yl]dibenzothiophen-2-yl]-7-phenylbenzo[c]carbazole is sourced from PubChem (CID 166905212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).