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

C86H56N16+4 — CID 158252412

IUPAC3-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
SMILES[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)c(C)c(C)c(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(cccc1-c1ccccc1)C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(-c2ccccc2)ccc1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1ccc(-c2ccccc2)cc1C3
InChIInChI=1S/3C22H13N4.C20H17N4/c1-24-18-10-17(12-23)20-14-25-13-16-8-5-9-19(15-6-3-2-4-7-15)22(16)26(25)21(20)11-18;1-24-19-9-18(12-23)20-14-25-13-17-8-7-16(15-5-3-2-4-6-15)10-21(17)26(25)22(20)11-19;1-24-19-10-17(12-23)20-14-25-13-18-9-16(15-5-3-2-4-6-15)7-8-21(18)26(25)22(20)11-19;1-11-12(2)14(4)20-17(13(11)3)9-23-10-18-15(8-21)6-16(22-5)7-19(18)24(20)23/h3*2-11,14H,13H2;6-7,10H,9H2,1-4H3/q4*+1
InChIKeyZAAPUFQXHZFTLY-UHFFFAOYSA-N
MW1313.51 g/mol
LogP17.04
Rot. Bonds3

About 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

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 (PubChem CID 158252412) has the molecular formula C86H56N16+4 and a molecular weight of 1313.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158252412
Molecular FormulaC86H56N16+4
Molecular Weight1313.51 g/mol
Exact Mass1312.49
IUPAC Name3-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
SMILES[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)c(C)c(C)c(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(cccc1-c1ccccc1)C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(-c2ccccc2)ccc1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1ccc(-c2ccccc2)cc1C3
InChIInChI=1S/3C22H13N4.C20H17N4/c1-24-18-10-17(12-23)20-14-25-13-16-8-5-9-19(15-6-3-2-4-7-15)22(16)26(25)21(20)11-18;1-24-19-9-18(12-23)20-14-25-13-17-8-7-16(15-5-3-2-4-6-15)10-21(17)26(25)22(20)11-19;1-24-19-10-17(12-23)20-14-25-13-18-9-16(15-5-3-2-4-6-15)7-8-21(18)26(25)22(20)11-19;1-11-12(2)14(4)20-17(13(11)3)9-23-10-18-15(8-21)6-16(22-5)7-19(18)24(20)23/h3*2-11,14H,13H2;6-7,10H,9H2,1-4H3/q4*+1
InChIKeyZAAPUFQXHZFTLY-UHFFFAOYSA-N
XLogP17.04
TPSA147.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.51
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-isocyano-1,2,3-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 158372496
2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 158195011
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 157060413
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
9-[2-(2-carbazol-9-yl-3-phenylphenyl)-4-phenylphenyl]-3,6-diisocyanocarbazole
CID 140825409
2-isocyano-6,7,8-trimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile
CID 157418577
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 164835705
5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(C)c(C)c(C)c(C)c1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1c(cccc1-c1ccccc1)C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1cc(-c2ccccc2)ccc1C3.[C-]#[N+]c1cc(C#N)c2c[n+]3n(c2c1)-c1ccc(-c2ccccc2)cc1C3.
What is the InChIKey of 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?
The InChIKey is ZAAPUFQXHZFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H13N4.C20H17N4/c1-24-18-10-17(12-23)20-14-25-13-16-8-5-9-19(15-6-3-2-4-7-15)22(16)26(25)21(20)11-18;1-24-19-9-18(12-23)20-14-25-13-17-8-7-16(15-5-3-2-4-6-15)10-21(17)26(25)22(20)11-19;1-24-19-10-17(12-23)20-14-25-13-18-9-16(15-5-3-2-4-6-15)7-8-21(18)26(25)22(20)11-19;1-11-12(2)14(4)20-17(13(11)3)9-23-10-18-15(8-21)6-16(22-5)7-19(18)24(20)23/h3*2-11,14H,13H2;6-7,10H,9H2,1-4H3/q4*+1.
What are the key properties of 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?
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 has a molecular weight of 1313.51 g/mol, XLogP of 17.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158252412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).