2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene

C29H19BrO — CID 163364632

IUPAC2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene
SMILESBrc1ccc(C2(C#Cc3ccccc3)C=C(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C29H19BrO/c30-25-17-15-24(16-18-25)29(20-19-22-9-3-1-4-10-22)21-27(23-11-5-2-6-12-23)26-13-7-8-14-28(26)31-29/h1-18,21H
InChIKeyIQAQBZDHZXJKAQ-UHFFFAOYSA-N
MW463.37 g/mol
LogP7.22
Rot. Bonds2

About 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene

2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene (PubChem CID 163364632) has the molecular formula C29H19BrO and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene
PubChem CID163364632
Molecular FormulaC29H19BrO
Molecular Weight463.37 g/mol
Exact Mass462.06
IUPAC Name2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene
SMILESBrc1ccc(C2(C#Cc3ccccc3)C=C(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C29H19BrO/c30-25-17-15-24(16-18-25)29(20-19-22-9-3-1-4-10-22)21-27(23-11-5-2-6-12-23)26-13-7-8-14-28(26)31-29/h1-18,21H
InChIKeyIQAQBZDHZXJKAQ-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2,4-diphenyl-2-(2-phenylethynyl)chromene
CID 163364629
3-spiro[chromene-2,4'-piperidine]-4-ylbenzonitrile
CID 59674314
4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
CID 146504426
methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate
CID 166441716
2,6-dimethyl-2,4-diphenylchromene
CID 132534957
4-[2-(2-aminoethyl)-2-ethylchromen-4-yl]benzonitrile
CID 143029799
4-phenyl-2H-chromene
CID 11063647
9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
CID 153299284
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
S-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)thiohydroxylamine
CID 143029851
5-[9-(2-phenylethynyl)xanthen-9-yl]-2-[5-[9-(2-phenylethynyl)xanthen-9-yl]-2-pyridinyl]pyridine
CID 153299294
6-[1,1-bis(2,2,4-triphenylchromen-6-yl)ethyl]-2,2,4-triphenylchromene
CID 138498468

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene?
The IUPAC name of 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene (CID 163364632) is 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene.
What is the SMILES notation for 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene?
The canonical SMILES for 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene is Brc1ccc(C2(C#Cc3ccccc3)C=C(c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene?
The InChIKey is IQAQBZDHZXJKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrO/c30-25-17-15-24(16-18-25)29(20-19-22-9-3-1-4-10-22)21-27(23-11-5-2-6-12-23)26-13-7-8-14-28(26)31-29/h1-18,21H.
What are the key properties of 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene?
2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene has a molecular weight of 463.37 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-phenyl-2-(2-phenylethynyl)chromene is sourced from PubChem (CID 163364632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).