9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile

C31H16BN5 — CID 156881543

IUPAC9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccncc5c5cccc3c54)c12
InChIInChI=1S/C31H16BN5/c33-16-19-6-3-8-21-22-9-4-7-20(17-34)30(22)37(29(19)21)32-25-11-1-2-13-28(25)36-27-14-15-35-18-24(27)23-10-5-12-26(32)31(23)36/h1-15,18H
InChIKeyKSSZNGIDUZMBHA-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.00
Rot. Bonds1

About 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile

9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile (PubChem CID 156881543) has the molecular formula C31H16BN5 and a molecular weight of 469.32 g/mol. Its IUPAC name is 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile.

Molecular Properties

Compound Name9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
PubChem CID156881543
Molecular FormulaC31H16BN5
Molecular Weight469.32 g/mol
Exact Mass469.15
IUPAC Name9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccncc5c5cccc3c54)c12
InChIInChI=1S/C31H16BN5/c33-16-19-6-3-8-21-22-9-4-7-20(17-34)30(22)37(29(19)21)32-25-11-1-2-13-28(25)36-27-14-15-35-18-24(27)23-10-5-12-26(32)31(23)36/h1-15,18H
InChIKeyKSSZNGIDUZMBHA-UHFFFAOYSA-N
XLogP5.00
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile with MolForge

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Related Compounds

9-[5,10-di(carbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 156881592
6-isocyano-9-(4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,3,8-tricarbonitrile
CID 168759635
9-[10-(N-cyclohexa-2,4-dien-1-ylanilino)-5-(N-phenylanilino)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-13-yl]carbazole-1,8-dicarbonitrile
CID 174063043
9-(1-aza-17-borahexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-2,4,6,8(24),9,11,13,15,18,20,22-undecaen-17-yl)-6-isocyanocarbazole-1,3,8-tricarbonitrile
CID 168759453
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-2,8-ditert-butyl-10,10-dimethylbenzo[b][1,4]benzazasiline-4,6-dicarbonitrile
CID 159603024
9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
CID 156881576
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
2-carbazol-9-yl-3-(4-carbazol-9-yl-3-pyridinyl)benzonitrile
CID 139523629
3-carbazol-9-yl-2-[6-(3-carbazol-9-yl-4-pyridinyl)-2-pyridinyl]benzonitrile
CID 139523787
2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496644
4-(3-sulfanylpyrrolo[3,2-c]pyridin-1-yl)naphthalene-1-carbonitrile
CID 175122968

Frequently Asked Questions

What is the IUPAC name of 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?
The IUPAC name of 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile (CID 156881543) is 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile.
What is the SMILES notation for 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?
The canonical SMILES for 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile is N#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccncc5c5cccc3c54)c12.
What is the InChIKey of 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?
The InChIKey is KSSZNGIDUZMBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16BN5/c33-16-19-6-3-8-21-22-9-4-7-20(17-34)30(22)37(29(19)21)32-25-11-1-2-13-28(25)36-27-14-15-35-18-24(27)23-10-5-12-26(32)31(23)36/h1-15,18H.
What are the key properties of 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?
9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile has a molecular weight of 469.32 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,5-diaza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile is sourced from PubChem (CID 156881543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).