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

C51H45N — CID 123682105

IUPAC4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=CC=Cc2ccc(N3c4ccc(C=CC=C(c5ccccc5)c5ccccc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C51H45N/c1-37-22-29-43(30-23-37)47(44-31-24-38(2)25-32-44)18-9-12-39-26-33-45(34-27-39)52-50-21-11-20-48(50)49-36-40(28-35-51(49)52)13-10-19-46(41-14-5-3-6-15-41)42-16-7-4-8-17-42/h3-10,12-19,22-36,48,50H,11,20-21H2,1-2H3
InChIKeyUTFKDHPPPGBNGX-UHFFFAOYSA-N
MW671.93 g/mol
LogP13.38
Rot. Bonds9

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

4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (PubChem CID 123682105) has the molecular formula C51H45N and a molecular weight of 671.93 g/mol. Its IUPAC name is 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
PubChem CID123682105
Molecular FormulaC51H45N
Molecular Weight671.93 g/mol
Exact Mass671.36
IUPAC Name4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
SMILESCc1ccc(C(=CC=Cc2ccc(N3c4ccc(C=CC=C(c5ccccc5)c5ccccc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C51H45N/c1-37-22-29-43(30-23-37)47(44-31-24-38(2)25-32-44)18-9-12-39-26-33-45(34-27-39)52-50-21-11-20-48(50)49-36-40(28-35-51(49)52)13-10-19-46(41-14-5-3-6-15-41)42-16-7-4-8-17-42/h3-10,12-19,22-36,48,50H,11,20-21H2,1-2H3
InChIKeyUTFKDHPPPGBNGX-UHFFFAOYSA-N
XLogP13.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole
CID 58527897
7-methyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89473030
4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
CID 88529627
4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 58402453
2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
CID 90685061
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
7-ethyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89009135
N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
CID 90065641
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The IUPAC name of 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole (CID 123682105) is 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The canonical SMILES for 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is Cc1ccc(C(=CC=Cc2ccc(N3c4ccc(C=CC=C(c5ccccc5)c5ccccc5)cc4C4CCCC43)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
The InChIKey is UTFKDHPPPGBNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N/c1-37-22-29-43(30-23-37)47(44-31-24-38(2)25-32-44)18-9-12-39-26-33-45(34-27-39)52-50-21-11-20-48(50)49-36-40(28-35-51(49)52)13-10-19-46(41-14-5-3-6-15-41)42-16-7-4-8-17-42/h3-10,12-19,22-36,48,50H,11,20-21H2,1-2H3.
What are the key properties of 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole?
4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole has a molecular weight of 671.93 g/mol, XLogP of 13.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 123682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).