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

C35H25Br — CID 635002

IUPAC(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene
SMILESBrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C35H25Br/c36-35(30-24-14-5-15-25-30)33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(35)29-22-12-4-13-23-29/h1-25H
InChIKeyHCSNYWQHJSONEK-UHFFFAOYSA-N
MW525.49 g/mol
LogP9.51
Rot. Bonds5

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

(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene (PubChem CID 635002) has the molecular formula C35H25Br and a molecular weight of 525.49 g/mol. Its IUPAC name is (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene.

Molecular Properties

Compound Name(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene
PubChem CID635002
Molecular FormulaC35H25Br
Molecular Weight525.49 g/mol
Exact Mass524.11
IUPAC Name(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene
SMILESBrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C35H25Br/c36-35(30-24-14-5-15-25-30)33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(35)29-22-12-4-13-23-29/h1-25H
InChIKeyHCSNYWQHJSONEK-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 59.51
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene?
The IUPAC name of (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene (CID 635002) is (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene.
What is the SMILES notation for (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene?
The canonical SMILES for (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene is BrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene?
The InChIKey is HCSNYWQHJSONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Br/c36-35(30-24-14-5-15-25-30)33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(35)29-22-12-4-13-23-29/h1-25H.
What are the key properties of (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene?
(1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene has a molecular weight of 525.49 g/mol, XLogP of 9.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene is sourced from PubChem (CID 635002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).