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

C52H47N — CID 88529604

IUPAC4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=C/C=C/c2ccc(N3c4ccc(/C=C/C=C(\c5ccccc5)c5ccc(C)cc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H47N/c1-37-18-27-43(28-19-37)47(42-12-5-4-6-13-42)15-8-11-41-26-35-52-50(36-41)49-16-9-17-51(49)53(52)46-33-24-40(25-34-46)10-7-14-48(44-29-20-38(2)21-30-44)45-31-22-39(3)23-32-45/h4-8,10-15,18-36,49,51H,9,16-17H2,1-3H3/b10-7+,11-8+,47-15+
InChIKeyMOGQWBQIMXWMAH-JUPYDREFSA-N
MW685.96 g/mol
LogP13.69
Rot. Bonds9

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

4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 88529604) has the molecular formula C52H47N and a molecular weight of 685.96 g/mol. Its IUPAC name is 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID88529604
Molecular FormulaC52H47N
Molecular Weight685.96 g/mol
Exact Mass685.37
IUPAC Name4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=C/C=C/c2ccc(N3c4ccc(/C=C/C=C(\c5ccccc5)c5ccc(C)cc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C52H47N/c1-37-18-27-43(28-19-37)47(42-12-5-4-6-13-42)15-8-11-41-26-35-52-50(36-41)49-16-9-17-51(49)53(52)46-33-24-40(25-34-46)10-7-14-48(44-29-20-38(2)21-30-44)45-31-22-39(3)23-32-45/h4-8,10-15,18-36,49,51H,9,16-17H2,1-3H3/b10-7+,11-8+,47-15+
InChIKeyMOGQWBQIMXWMAH-JUPYDREFSA-N
XLogP13.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.96
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 88529604) is 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(C(=C/C=C/c2ccc(N3c4ccc(/C=C/C=C(\c5ccccc5)c5ccc(C)cc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is MOGQWBQIMXWMAH-JUPYDREFSA-N. The full InChI is InChI=1S/C52H47N/c1-37-18-27-43(28-19-37)47(42-12-5-4-6-13-42)15-8-11-41-26-35-52-50(36-41)49-16-9-17-51(49)53(52)46-33-24-40(25-34-46)10-7-14-48(44-29-20-38(2)21-30-44)45-31-22-39(3)23-32-45/h4-8,10-15,18-36,49,51H,9,16-17H2,1-3H3/b10-7+,11-8+,47-15+.
What are the key properties of 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 685.96 g/mol, XLogP of 13.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 88529604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).