[3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone

C44H34N2O2 — CID 70866461

About [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone

[3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone (PubChem CID 70866461) has the molecular formula C44H34N2O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone
• PubChem CID: 70866461
• Molecular Formula: C44H34N2O2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.26
• IUPAC Name: [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone
• SMILES: O=C(C1=CC=CCC1)c1ccc2c3cc4c(cc3n(C3C=CC=CC3)c2c1)c1c(n4-c2ccccc2)CC(C(=O)c2ccccc2)C=C1
• InChI: InChI=1S/C44H34N2O2/c47-43(29-13-5-1-6-14-29)31-21-23-35-37-27-42-38(28-41(37)45(39(35)25-31)33-17-9-3-10-18-33)36-24-22-32(44(48)30-15-7-2-8-16-30)26-40(36)46(42)34-19-11-4-12-20-34/h1-7,9-15,17-19,21-24,26-28,31,34H,8,16,20,25H2
• InChIKey: AOAXOGTYEKQGSP-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone?

The IUPAC name of [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone (CID 70866461) is [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone.

What is the SMILES notation for [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone?

The canonical SMILES for [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone is O=C(C1=CC=CCC1)c1ccc2c3cc4c(cc3n(C3C=CC=CC3)c2c1)c1c(n4-c2ccccc2)CC(C(=O)c2ccccc2)C=C1.

What is the InChIKey of [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone?

The InChIKey is AOAXOGTYEKQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2O2/c47-43(29-13-5-1-6-14-29)31-21-23-35-37-27-42-38(28-41(37)45(39(35)25-31)33-17-9-3-10-18-33)36-24-22-32(44(48)30-15-7-2-8-16-30)26-40(36)46(42)34-19-11-4-12-20-34/h1-7,9-15,17-19,21-24,26-28,31,34H,8,16,20,25H2.

What are the key properties of [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone?

[3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone has a molecular weight of 622.77 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone is sourced from PubChem (CID 70866461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).