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

C56H31BN6 — CID 156881592

IUPAC9-[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
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc3c54)c12
InChIInChI=1S/C56H31BN6/c58-32-34-13-11-19-42-43-20-12-14-35(33-59)55(43)63(54(34)42)57-46-21-5-10-26-53(46)62-52-28-27-36(60-48-22-6-1-15-38(48)39-16-2-7-23-49(39)60)29-44(52)45-30-37(31-47(57)56(45)62)61-50-24-8-3-17-40(50)41-18-4-9-25-51(41)61/h1-31H
InChIKeyGZWZRHGKEADJTG-UHFFFAOYSA-N
MW798.72 g/mol
LogP11.80
Rot. Bonds3

About 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

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 (PubChem CID 156881592) has the molecular formula C56H31BN6 and a molecular weight of 798.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID156881592
Molecular FormulaC56H31BN6
Molecular Weight798.72 g/mol
Exact Mass798.27
IUPAC Name9-[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
SMILESN#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc3c54)c12
InChIInChI=1S/C56H31BN6/c58-32-34-13-11-19-42-43-20-12-14-35(33-59)55(43)63(54(34)42)57-46-21-5-10-26-53(46)62-52-28-27-36(60-48-22-6-1-15-38(48)39-16-2-7-23-49(39)60)29-44(52)45-30-37(31-47(57)56(45)62)61-50-24-8-3-17-40(50)41-18-4-9-25-51(41)61/h1-31H
InChIKeyGZWZRHGKEADJTG-UHFFFAOYSA-N
XLogP11.80
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.72
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-(9-methylcarbazol-3-yl)carbazole-1,8-dicarbonitrile
CID 122501128
9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 153117402
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
6-carbazol-9-yl-9-phenylcarbazole-4-carbonitrile
CID 134597730
5,10-di(carbazol-9-yl)-13-(6-phenyl-3H-cyclopenta[b]indol-4-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-nonaene
CID 174065086
9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole-1-carbonitrile
CID 118396693
9-(9-methylcarbazol-3-yl)carbazole-1,6-dicarbonitrile
CID 122501086
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
9-[4-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958854
9-[2-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958336
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc2c3cccc(C#N)c3n(B3c4ccccc4-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)cc3c54)c12.
What is the InChIKey of 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?
The InChIKey is GZWZRHGKEADJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31BN6/c58-32-34-13-11-19-42-43-20-12-14-35(33-59)55(43)63(54(34)42)57-46-21-5-10-26-53(46)62-52-28-27-36(60-48-22-6-1-15-38(48)39-16-2-7-23-49(39)60)29-44(52)45-30-37(31-47(57)56(45)62)61-50-24-8-3-17-40(50)41-18-4-9-25-51(41)61/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 798.72 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156881592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).