4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile

C55H33BN4O2 — CID 174014135

IUPAC4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile
SMILESN#Cc1ccc(NB2c3c(cccc3C3C=CC(c4cccc5oc6ccccc6c45)=C3)-c3cc(-c4cccc5oc6ccccc6c45)ccc3N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C55H33BN4O2/c57-32-34-18-25-39(26-19-34)59-56-55-43(37-23-22-36(30-37)41-10-6-16-51-53(41)45-8-1-3-14-49(45)61-51)12-5-13-44(55)47-31-38(24-29-48(47)60(56)40-27-20-35(33-58)21-28-40)42-11-7-17-52-54(42)46-9-2-4-15-50(46)62-52/h1-31,37,59H
InChIKeyBXBJXLMNRQNFBK-UHFFFAOYSA-N
MW792.71 g/mol
LogP13.26
Rot. Bonds6

About 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile

4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile (PubChem CID 174014135) has the molecular formula C55H33BN4O2 and a molecular weight of 792.71 g/mol. Its IUPAC name is 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile
PubChem CID174014135
Molecular FormulaC55H33BN4O2
Molecular Weight792.71 g/mol
Exact Mass792.27
IUPAC Name4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile
SMILESN#Cc1ccc(NB2c3c(cccc3C3C=CC(c4cccc5oc6ccccc6c45)=C3)-c3cc(-c4cccc5oc6ccccc6c45)ccc3N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C55H33BN4O2/c57-32-34-18-25-39(26-19-34)59-56-55-43(37-23-22-36(30-37)41-10-6-16-51-53(41)45-8-1-3-14-49(45)61-51)12-5-13-44(55)47-31-38(24-29-48(47)60(56)40-27-20-35(33-58)21-28-40)42-11-7-17-52-54(42)46-9-2-4-15-50(46)62-52/h1-31,37,59H
InChIKeyBXBJXLMNRQNFBK-UHFFFAOYSA-N
XLogP13.26
TPSA89.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-dibenzofuran-1-ylnaphthalen-2-yl)benzonitrile
CID 70847339
9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155233026
4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
4-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155232747
10-(4-dibenzofuran-1-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164528888
2-(4-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzothiophen-1-ylbenzonitrile
CID 146355606
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
4-[8-[4-(2-phenyl-3a,7a-dihydrobenzimidazol-1-yl)phenyl]dibenzofuran-1-yl]benzonitrile
CID 152933845
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
14-(2-chlorophenyl)-10,18-di(dibenzofuran-1-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 121446907
4-[9-(4-cyanophenyl)dibenzofuran-3-yl]-2-phenyl-6-(4-phenylphenyl)benzonitrile
CID 176994591
4-[7-(4-cyanophenyl)dibenzofuran-1-yl]-2,6-diphenylbenzonitrile
CID 176994433

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile (CID 174014135) is 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile is N#Cc1ccc(NB2c3c(cccc3C3C=CC(c4cccc5oc6ccccc6c45)=C3)-c3cc(-c4cccc5oc6ccccc6c45)ccc3N2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile?
The InChIKey is BXBJXLMNRQNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33BN4O2/c57-32-34-18-25-39(26-19-34)59-56-55-43(37-23-22-36(30-37)41-10-6-16-51-53(41)45-8-1-3-14-49(45)61-51)12-5-13-44(55)47-31-38(24-29-48(47)60(56)40-27-20-35(33-58)21-28-40)42-11-7-17-52-54(42)46-9-2-4-15-50(46)62-52/h1-31,37,59H.
What are the key properties of 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile?
4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile has a molecular weight of 792.71 g/mol, XLogP of 13.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyanophenyl)-2-dibenzofuran-1-yl-7-(3-dibenzofuran-1-ylcyclopenta-2,4-dien-1-yl)benzo[c][1,2]benzazaborinin-6-yl]amino]benzonitrile is sourced from PubChem (CID 174014135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).