4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile

C31H20BN3 — CID 163768653

IUPAC4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
SMILESN#Cc1ccc(N2B3c4c(cccc4-c4ccccc42)-c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C31H20BN3/c33-21-22-17-19-24(20-18-22)35-30-16-7-5-12-26(30)28-14-8-13-27-25-11-4-6-15-29(25)34(32(35)31(27)28)23-9-2-1-3-10-23/h1-20H
InChIKeyMENQAXHJHFARGI-UHFFFAOYSA-N
MW445.33 g/mol
LogP6.89
Rot. Bonds2

About 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile

4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile (PubChem CID 163768653) has the molecular formula C31H20BN3 and a molecular weight of 445.33 g/mol. Its IUPAC name is 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
PubChem CID163768653
Molecular FormulaC31H20BN3
Molecular Weight445.33 g/mol
Exact Mass445.18
IUPAC Name4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
SMILESN#Cc1ccc(N2B3c4c(cccc4-c4ccccc42)-c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C31H20BN3/c33-21-22-17-19-24(20-18-22)35-30-16-7-5-12-26(30)28-14-8-13-27-25-11-4-6-15-29(25)34(32(35)31(27)28)23-9-2-1-3-10-23/h1-20H
InChIKeyMENQAXHJHFARGI-UHFFFAOYSA-N
XLogP6.89
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile with MolForge

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Related Compounds

2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
CID 155614034
2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
CID 174077120
2-phenyl-11-(9-phenylcarbazol-3-yl)-20-triphenylen-2-yl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 155614127
4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
CID 175631840
4-(10-phenylspiro[acridine-9,9'-fluorene]-1'-yl)benzonitrile
CID 140910428
(14N)benzonitrile
CID 102268532
2,20-diphenyl-6-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene
CID 155614093
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508
4-[(2R)-3-(4-cyanophenyl)-2-methyl-2H-benzimidazol-1-yl]-3-methylbenzonitrile
CID 118444834
4-(9,9-diphenylacridin-10-yl)benzonitrile
CID 59470082
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038

Frequently Asked Questions

What is the IUPAC name of 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile?
The IUPAC name of 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile (CID 163768653) is 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile.
What is the SMILES notation for 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile?
The canonical SMILES for 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile is N#Cc1ccc(N2B3c4c(cccc4-c4ccccc42)-c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile?
The InChIKey is MENQAXHJHFARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN3/c33-21-22-17-19-24(20-18-22)35-30-16-7-5-12-26(30)28-14-8-13-27-25-11-4-6-15-29(25)34(32(35)31(27)28)23-9-2-1-3-10-23/h1-20H.
What are the key properties of 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile?
4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile has a molecular weight of 445.33 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile is sourced from PubChem (CID 163768653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).