7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile

C23H12BrNO — CID 162412255

IUPAC7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile
SMILESN#Cc1cc(Br)c2oc(-c3ccccc3)c(C#Cc3ccccc3)c2c1
InChIInChI=1S/C23H12BrNO/c24-21-14-17(15-25)13-20-19(12-11-16-7-3-1-4-8-16)22(26-23(20)21)18-9-5-2-6-10-18/h1-10,13-14H
InChIKeyPCBVVLICQSDSPR-UHFFFAOYSA-N
MW398.26 g/mol
LogP6.13
Rot. Bonds1

About 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile

7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile (PubChem CID 162412255) has the molecular formula C23H12BrNO and a molecular weight of 398.26 g/mol. Its IUPAC name is 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile
PubChem CID162412255
Molecular FormulaC23H12BrNO
Molecular Weight398.26 g/mol
Exact Mass397.01
IUPAC Name7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile
SMILESN#Cc1cc(Br)c2oc(-c3ccccc3)c(C#Cc3ccccc3)c2c1
InChIInChI=1S/C23H12BrNO/c24-21-14-17(15-25)13-20-19(12-11-16-7-3-1-4-8-16)22(26-23(20)21)18-9-5-2-6-10-18/h1-10,13-14H
InChIKeyPCBVVLICQSDSPR-UHFFFAOYSA-N
XLogP6.13
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-ol
CID 132942174
4-bromonaphthalene-2-carbonitrile
CID 53485698
4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
CID 58729956
2-phenyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran
CID 138393025
6-bromo-4-chlorodibenzofuran-2-carbonitrile
CID 155763683
3,8-dibromo-2-phenylchromen-4-one
CID 91664816
2-(2-phenylethynyl)azulene
CID 139039957
sodium;benzonitrile;hydroxide
CID 174884418
3,5-dibromo-4-(phenylsulfanylmethoxy)benzonitrile
CID 15592009
6-methyl-2-phenyl-1-benzofuran-3-carbonitrile
CID 66559410
3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan
CID 89124981
(14N)benzonitrile
CID 102268532

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile?
The IUPAC name of 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile (CID 162412255) is 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile?
The canonical SMILES for 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile is N#Cc1cc(Br)c2oc(-c3ccccc3)c(C#Cc3ccccc3)c2c1.
What is the InChIKey of 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile?
The InChIKey is PCBVVLICQSDSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrNO/c24-21-14-17(15-25)13-20-19(12-11-16-7-3-1-4-8-16)22(26-23(20)21)18-9-5-2-6-10-18/h1-10,13-14H.
What are the key properties of 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile?
7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile has a molecular weight of 398.26 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-phenyl-3-(2-phenylethynyl)-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 162412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).