1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene

C36H27Br — CID 3366800

IUPAC1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene
SMILESCc1ccc(C2(Br)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C36H27Br/c1-26-22-24-31(25-23-26)36(37)34(29-18-10-4-11-19-29)32(27-14-6-2-7-15-27)33(28-16-8-3-9-17-28)35(36)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyTUJOSETWVWQPDO-UHFFFAOYSA-N
MW539.52 g/mol
LogP9.82
Rot. Bonds5

About 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene

1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene (PubChem CID 3366800) has the molecular formula C36H27Br and a molecular weight of 539.52 g/mol. Its IUPAC name is 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene
PubChem CID3366800
Molecular FormulaC36H27Br
Molecular Weight539.52 g/mol
Exact Mass538.13
IUPAC Name1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene
SMILESCc1ccc(C2(Br)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C36H27Br/c1-26-22-24-31(25-23-26)36(37)34(29-18-10-4-11-19-29)32(27-14-6-2-7-15-27)33(28-16-8-3-9-17-28)35(36)30-20-12-5-13-21-30/h2-25H,1H3
InChIKeyTUJOSETWVWQPDO-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
1,1'-biphenyl;toluene
CID 18366440
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
radon;toluene;1,4-xylene
CID 174747246
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
CID 142123469
CID 142123469
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene?
The IUPAC name of 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene (CID 3366800) is 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene.
What is the SMILES notation for 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene?
The canonical SMILES for 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene is Cc1ccc(C2(Br)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene?
The InChIKey is TUJOSETWVWQPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Br/c1-26-22-24-31(25-23-26)36(37)34(29-18-10-4-11-19-29)32(27-14-6-2-7-15-27)33(28-16-8-3-9-17-28)35(36)30-20-12-5-13-21-30/h2-25H,1H3.
What are the key properties of 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene?
1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene has a molecular weight of 539.52 g/mol, XLogP of 9.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)-4-methylbenzene is sourced from PubChem (CID 3366800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).