2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile

C22H13N4+ — CID 158195011

IUPAC2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cccc2-c2ccccc2)C3)c1C#N
InChIInChI=1S/C22H13N4/c1-24-20-10-11-21-19(18(20)12-23)14-25-13-16-8-5-9-17(22(16)26(21)25)15-6-3-2-4-7-15/h2-11,14H,13H2/q+1
InChIKeyWPDBJZYHCUTPBQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.37
Rot. Bonds1

About 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile

2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile (PubChem CID 158195011) has the molecular formula C22H13N4+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile.

Molecular Properties

Compound Name2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
PubChem CID158195011
Molecular FormulaC22H13N4+
Molecular Weight333.37 g/mol
Exact Mass333.11
IUPAC Name2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cccc2-c2ccccc2)C3)c1C#N
InChIInChI=1S/C22H13N4/c1-24-20-10-11-21-19(18(20)12-23)14-25-13-16-8-5-9-17(22(16)26(21)25)15-6-3-2-4-7-15/h2-11,14H,13H2/q+1
InChIKeyWPDBJZYHCUTPBQ-UHFFFAOYSA-N
XLogP4.37
TPSA36.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 157418577
3-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;3-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;7-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;7-isocyano-1,2,3,4-tetramethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 158252412
2-carbazol-9-yl-3-isocyano-6-(4-triphenylsilylphenyl)benzonitrile
CID 153318620
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 164835705
16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile
CID 157114116
2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162119979
4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163474960
2-[2-cyano-3-(2-phenylphenyl)phenyl]-6-(2-phenylphenyl)benzonitrile
CID 58954300
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The IUPAC name of 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile (CID 158195011) is 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile.
What is the SMILES notation for 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The canonical SMILES for 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile is [C-]#[N+]c1ccc2c(c[n+]3n2-c2c(cccc2-c2ccccc2)C3)c1C#N.
What is the InChIKey of 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
The InChIKey is WPDBJZYHCUTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N4/c1-24-20-10-11-21-19(18(20)12-23)14-25-13-16-8-5-9-17(22(16)26(21)25)15-6-3-2-4-7-15/h2-11,14H,13H2/q+1.
What are the key properties of 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile?
2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile has a molecular weight of 333.37 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile is sourced from PubChem (CID 158195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).