1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene

C33H30 — CID 173473561

IUPAC1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene
SMILESCc1cccc(C(C2=CCC=C2c2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C33H30/c1-24-11-7-16-28(21-24)33(29-17-8-12-25(2)22-29,30-18-9-13-26(3)23-30)32-20-10-19-31(32)27-14-5-4-6-15-27/h4-9,11-23H,10H2,1-3H3
InChIKeyNJWLJIIJAHKRRY-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.36
Rot. Bonds5

About 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene

1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene (PubChem CID 173473561) has the molecular formula C33H30 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene
PubChem CID173473561
Molecular FormulaC33H30
Molecular Weight426.60 g/mol
Exact Mass426.23
IUPAC Name1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene
SMILESCc1cccc(C(C2=CCC=C2c2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C33H30/c1-24-11-7-16-28(21-24)33(29-17-8-12-25(2)22-29,30-18-9-13-26(3)23-30)32-20-10-19-31(32)27-14-5-4-6-15-27/h4-9,11-23H,10H2,1-3H3
InChIKeyNJWLJIIJAHKRRY-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(5-tert-butylcyclopenta-1,4-dien-1-yl)-diphenylmethyl]benzene
CID 173472951
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
ethane;1-methyl-3-phenylbenzene
CID 142040878
1-(1,2,2,3,3,4,4,5,5,5-decabromo-1-phenylpentyl)-3-methylbenzene
CID 87754350
benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
1-(1,1-dichloroprop-2-enyl)-3-methylbenzene
CID 582368
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286

Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene?
The IUPAC name of 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene (CID 173473561) is 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene.
What is the SMILES notation for 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene?
The canonical SMILES for 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene is Cc1cccc(C(C2=CCC=C2c2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1.
What is the InChIKey of 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene?
The InChIKey is NJWLJIIJAHKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30/c1-24-11-7-16-28(21-24)33(29-17-8-12-25(2)22-29,30-18-9-13-26(3)23-30)32-20-10-19-31(32)27-14-5-4-6-15-27/h4-9,11-23H,10H2,1-3H3.
What are the key properties of 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene?
1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene has a molecular weight of 426.60 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylphenyl)-(5-phenylcyclopenta-1,4-dien-1-yl)methyl]-3-methylbenzene is sourced from PubChem (CID 173473561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).