4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

C49H43N — CID 123222178

About 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole

4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 123222178) has the molecular formula C49H43N and a molecular weight of 645.89 g/mol. Its IUPAC name is 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

• Compound Name: 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
• PubChem CID: 123222178
• Molecular Formula: C49H43N
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.34
• IUPAC Name: 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
• SMILES: Cc1ccc(C(=CC=Cc2ccc(N3c4ccc(C=C(c5ccccc5)c5ccc(C)cc5)cc4C4CCCC43)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H43N/c1-35-19-26-41(27-20-35)44(39-12-5-3-6-13-39)16-9-11-37-23-30-43(31-24-37)50-48-18-10-17-45(48)47-34-38(25-32-49(47)50)33-46(40-14-7-4-8-15-40)42-28-21-36(2)22-29-42/h3-9,11-16,19-34,45,48H,10,17-18H2,1-2H3
• InChIKey: NAEPWUZYECIFIC-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The IUPAC name of 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 123222178) is 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

What is the SMILES notation for 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The canonical SMILES for 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(C(=CC=Cc2ccc(N3c4ccc(C=C(c5ccccc5)c5ccc(C)cc5)cc4C4CCCC43)cc2)c2ccccc2)cc1.

What is the InChIKey of 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

The InChIKey is NAEPWUZYECIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N/c1-35-19-26-41(27-20-35)44(39-12-5-3-6-13-39)16-9-11-37-23-30-43(31-24-37)50-48-18-10-17-45(48)47-34-38(25-32-49(47)50)33-46(40-14-7-4-8-15-40)42-28-21-36(2)22-29-42/h3-9,11-16,19-34,45,48H,10,17-18H2,1-2H3.

What are the key properties of 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?

4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 645.89 g/mol, XLogP of 12.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]phenyl]-7-[2-(4-methylphenyl)-2-phenylethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 123222178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).