1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol

C29H27BrO2 — CID 139595937

IUPAC1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol
SMILESOC(CC(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27BrO2/c30-27-17-15-23(16-18-27)22-11-13-25(14-12-22)29(32)20-26(21-7-3-1-4-8-21)19-28(31)24-9-5-2-6-10-24/h1-18,26,28-29,31-32H,19-20H2
InChIKeyLNKXXKBBCPGRGY-UHFFFAOYSA-N
MW487.44 g/mol
LogP7.45
Rot. Bonds8

About 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol

1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol (PubChem CID 139595937) has the molecular formula C29H27BrO2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol
PubChem CID139595937
Molecular FormulaC29H27BrO2
Molecular Weight487.44 g/mol
Exact Mass486.12
IUPAC Name1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol
SMILESOC(CC(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27BrO2/c30-27-17-15-23(16-18-27)22-11-13-25(14-12-22)29(32)20-26(21-7-3-1-4-8-21)19-28(31)24-9-5-2-6-10-24/h1-18,26,28-29,31-32H,19-20H2
InChIKeyLNKXXKBBCPGRGY-UHFFFAOYSA-N
XLogP7.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol (CID 139595937) is 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol is OC(CC(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol?
The InChIKey is LNKXXKBBCPGRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrO2/c30-27-17-15-23(16-18-27)22-11-13-25(14-12-22)29(32)20-26(21-7-3-1-4-8-21)19-28(31)24-9-5-2-6-10-24/h1-18,26,28-29,31-32H,19-20H2.
What are the key properties of 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol?
1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol has a molecular weight of 487.44 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol is sourced from PubChem (CID 139595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).