1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol

C30H20Br2O — CID 141425139

IUPAC1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#Cc2ccccc2C#CC(O)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H20Br2O/c1-22-6-8-23(9-7-22)10-11-24-4-2-3-5-25(24)20-21-30(33,26-12-16-28(31)17-13-26)27-14-18-29(32)19-15-27/h2-9,12-19,33H,1H3
InChIKeyDEFGCVGVGAZLDI-UHFFFAOYSA-N
MW556.30 g/mol
LogP7.21
Rot. Bonds2

About 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol

1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol (PubChem CID 141425139) has the molecular formula C30H20Br2O and a molecular weight of 556.30 g/mol. Its IUPAC name is 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol
PubChem CID141425139
Molecular FormulaC30H20Br2O
Molecular Weight556.30 g/mol
Exact Mass553.99
IUPAC Name1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol
SMILESCc1ccc(C#Cc2ccccc2C#CC(O)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H20Br2O/c1-22-6-8-23(9-7-22)10-11-24-4-2-3-5-25(24)20-21-30(33,26-12-16-28(31)17-13-26)27-14-18-29(32)19-15-27/h2-9,12-19,33H,1H3
InChIKeyDEFGCVGVGAZLDI-UHFFFAOYSA-N
XLogP7.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.30
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
1-(4-methoxyphenyl)-1-phenyl-3-[2-(2-phenylethynyl)phenyl]prop-2-yn-1-ol
CID 11144141
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908101
1-(4-chlorophenyl)-1,3-diphenylprop-2-yn-1-ol
CID 46944475
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
1-methyl-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
CID 151692621
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
CID 132542048

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol (CID 141425139) is 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol is Cc1ccc(C#Cc2ccccc2C#CC(O)(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol?
The InChIKey is DEFGCVGVGAZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2O/c1-22-6-8-23(9-7-22)10-11-24-4-2-3-5-25(24)20-21-30(33,26-12-16-28(31)17-13-26)27-14-18-29(32)19-15-27/h2-9,12-19,33H,1H3.
What are the key properties of 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol?
1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol has a molecular weight of 556.30 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 141425139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).