3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole

C62H48N2 — CID 144815906

About 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole

3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole (PubChem CID 144815906) has the molecular formula C62H48N2 and a molecular weight of 821.08 g/mol. Its IUPAC name is 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole
• PubChem CID: 144815906
• Molecular Formula: C62H48N2
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.38
• IUPAC Name: 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole
• SMILES: C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-n2c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3c3ccc4c(ccn4-c4cccc(C5=CCCC=C5)c4)c32)c1
• InChI: InChI=1S/C62H48N2/c1-3-18-43(4-2)53-38-54(47-25-15-8-16-26-47)41-56(40-53)64-61-31-29-49(52-36-50(45-21-11-6-12-22-45)35-51(37-52)46-23-13-7-14-24-46)42-59(61)57-30-32-60-58(62(57)64)33-34-63(60)55-28-17-27-48(39-55)44-19-9-5-10-20-44/h3-4,6-9,11-42H,5,10H2,1-2H3/b18-3-,43-4+
• InChIKey: GZQMPANBFPREQF-JHCJLRARSA-N
• XLogP: 17.11
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole?

The IUPAC name of 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole (CID 144815906) is 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole.

What is the SMILES notation for 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole?

The canonical SMILES for 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole is C/C=C\C(=C/C)c1cc(-c2ccccc2)cc(-n2c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3c3ccc4c(ccn4-c4cccc(C5=CCCC=C5)c4)c32)c1.

What is the InChIKey of 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole?

The InChIKey is GZQMPANBFPREQF-JHCJLRARSA-N. The full InChI is InChI=1S/C62H48N2/c1-3-18-43(4-2)53-38-54(47-25-15-8-16-26-47)41-56(40-53)64-61-31-29-49(52-36-50(45-21-11-6-12-22-45)35-51(37-52)46-23-13-7-14-24-46)42-59(61)57-30-32-60-58(62(57)64)33-34-63(60)55-28-17-27-48(39-55)44-19-9-5-10-20-44/h3-4,6-9,11-42H,5,10H2,1-2H3/b18-3-,43-4+.

What are the key properties of 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole?

3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole has a molecular weight of 821.08 g/mol, XLogP of 17.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 144815906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).