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

C35H14BN7 — CID 168759635

IUPAC6-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
SMILES[C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3cc([N+]#[C-])ccc3c3cccc1c32
InChIInChI=1S/C35H14BN7/c1-40-23-10-11-25-26-6-5-8-30-35(26)42(32(25)16-23)31-9-4-3-7-29(31)36(30)43-33-21(18-38)12-20(17-37)13-27(33)28-15-24(41-2)14-22(19-39)34(28)43/h3-16H
InChIKeySHNYOWIPFUYRNO-UHFFFAOYSA-N
MW543.36 g/mol
LogP6.58
Rot. Bonds1

About 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

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 (PubChem CID 168759635) has the molecular formula C35H14BN7 and a molecular weight of 543.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID168759635
Molecular FormulaC35H14BN7
Molecular Weight543.36 g/mol
Exact Mass543.14
IUPAC Name6-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
SMILES[C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3cc([N+]#[C-])ccc3c3cccc1c32
InChIInChI=1S/C35H14BN7/c1-40-23-10-11-25-26-6-5-8-30-35(26)42(32(25)16-23)31-9-4-3-7-29(31)36(30)43-33-21(18-38)12-20(17-37)13-27(33)28-15-24(41-2)14-22(19-39)34(28)43/h3-16H
InChIKeySHNYOWIPFUYRNO-UHFFFAOYSA-N
XLogP6.58
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.36
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-isocyano-13-(5-phenylindolo[3,2-c]carbazol-12-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
CID 168759515
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
13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-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-11-carbonitrile
CID 168759319
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
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-[3-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-4-carbonitrile;2-carbazol-9-yl-6-[3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;2-carbazol-9-yl-6-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile;9-[3-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile;2-[3-(2-carbazol-9-ylphenyl)phenyl]-6-(1-isocyanocarbazol-9-yl)benzonitrile
CID 159625240
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678
9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile;9-[3-[3-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 158770290
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile;9-[2-[2-[4-cyano-3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 161276657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#N)c2c(c1)c1cc(C#N)cc(C#N)c1n2B1c2ccccc2-n2c3cc([N+]#[C-])ccc3c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is SHNYOWIPFUYRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H14BN7/c1-40-23-10-11-25-26-6-5-8-30-35(26)42(32(25)16-23)31-9-4-3-7-29(31)36(30)43-33-21(18-38)12-20(17-37)13-27(33)28-15-24(41-2)14-22(19-39)34(28)43/h3-16H.
What are the key properties of 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?
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 has a molecular weight of 543.36 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168759635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).