1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene

C30H30Br2 — CID 71135427

IUPAC1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene
SMILESCC(C)CC(C)(C1=CC=C(c2ccc(Br)cc2)CC1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H30Br2/c1-21(2)20-30(3,26-12-4-22(5-13-26)24-8-16-28(31)17-9-24)27-14-6-23(7-15-27)25-10-18-29(32)19-11-25/h4-6,8-14,16-19,21H,7,15,20H2,1-3H3
InChIKeyKVIIXHIYABBUDB-UHFFFAOYSA-N
MW550.38 g/mol
LogP9.99
Rot. Bonds6

About 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene

1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene (PubChem CID 71135427) has the molecular formula C30H30Br2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene
PubChem CID71135427
Molecular FormulaC30H30Br2
Molecular Weight550.38 g/mol
Exact Mass548.07
IUPAC Name1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene
SMILESCC(C)CC(C)(C1=CC=C(c2ccc(Br)cc2)CC1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H30Br2/c1-21(2)20-30(3,26-12-4-22(5-13-26)24-8-16-28(31)17-9-24)27-14-6-23(7-15-27)25-10-18-29(32)19-11-25/h4-6,8-14,16-19,21H,7,15,20H2,1-3H3
InChIKeyKVIIXHIYABBUDB-UHFFFAOYSA-N
XLogP9.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.38
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene?
The IUPAC name of 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene (CID 71135427) is 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene?
The canonical SMILES for 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene is CC(C)CC(C)(C1=CC=C(c2ccc(Br)cc2)CC1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene?
The InChIKey is KVIIXHIYABBUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2/c1-21(2)20-30(3,26-12-4-22(5-13-26)24-8-16-28(31)17-9-24)27-14-6-23(7-15-27)25-10-18-29(32)19-11-25/h4-6,8-14,16-19,21H,7,15,20H2,1-3H3.
What are the key properties of 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene?
1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene has a molecular weight of 550.38 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[2-[4-(4-bromophenyl)cyclohexa-1,3-dien-1-yl]-4-methylpentan-2-yl]phenyl]benzene is sourced from PubChem (CID 71135427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).