1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane

C34H33Br — CID 134224131

IUPAC1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane
SMILESCc1cc(-c2ccc(-c3ccc(C45CCC(c6ccccc6)(CC4)CC5)cc3)c(C)c2)ccc1Br
InChIInChI=1S/C34H33Br/c1-24-22-27(28-11-15-32(35)25(2)23-28)10-14-31(24)26-8-12-30(13-9-26)34-19-16-33(17-20-34,18-21-34)29-6-4-3-5-7-29/h3-15,22-23H,16-21H2,1-2H3
InChIKeyCILBFNUCFYWAKF-UHFFFAOYSA-N
MW521.54 g/mol
LogP9.94
Rot. Bonds4

About 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane

1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane (PubChem CID 134224131) has the molecular formula C34H33Br and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane
PubChem CID134224131
Molecular FormulaC34H33Br
Molecular Weight521.54 g/mol
Exact Mass520.18
IUPAC Name1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane
SMILESCc1cc(-c2ccc(-c3ccc(C45CCC(c6ccccc6)(CC4)CC5)cc3)c(C)c2)ccc1Br
InChIInChI=1S/C34H33Br/c1-24-22-27(28-11-15-32(35)25(2)23-28)10-14-31(24)26-8-12-30(13-9-26)34-19-16-33(17-20-34,18-21-34)29-6-4-3-5-7-29/h3-15,22-23H,16-21H2,1-2H3
InChIKeyCILBFNUCFYWAKF-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane (CID 134224131) is 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane is Cc1cc(-c2ccc(-c3ccc(C45CCC(c6ccccc6)(CC4)CC5)cc3)c(C)c2)ccc1Br.
What is the InChIKey of 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane?
The InChIKey is CILBFNUCFYWAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Br/c1-24-22-27(28-11-15-32(35)25(2)23-28)10-14-31(24)26-8-12-30(13-9-26)34-19-16-33(17-20-34,18-21-34)29-6-4-3-5-7-29/h3-15,22-23H,16-21H2,1-2H3.
What are the key properties of 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane?
1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane has a molecular weight of 521.54 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromo-3-methylphenyl)-2-methylphenyl]phenyl]-4-phenylbicyclo[2.2.2]octane is sourced from PubChem (CID 134224131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).