3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)

C23H18N8Pt — CID 58704800

IUPAC3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)
SMILES[C-]#[N+]c1cc[c-]c(-n2nc(C(C)(C)c3nc(C)n(-c4[c-]ccc(C#N)c4)n3)nc2C)c1.[Pt+2]
InChIInChI=1S/C23H18N8.Pt/c1-15-26-21(28-30(15)19-10-6-8-17(12-19)14-24)23(3,4)22-27-16(2)31(29-22)20-11-7-9-18(13-20)25-5;/h6-9,12-13H,1-4H3;/q-2;+2
InChIKeyJKAHIHYYQAJNDM-UHFFFAOYSA-N
MW601.53 g/mol
LogP3.81
Rot. Bonds4

About 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)

3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+) (PubChem CID 58704800) has the molecular formula C23H18N8Pt and a molecular weight of 601.53 g/mol. Its IUPAC name is 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+).

Molecular Properties

Compound Name3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)
PubChem CID58704800
Molecular FormulaC23H18N8Pt
Molecular Weight601.53 g/mol
Exact Mass601.13
IUPAC Name3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)
SMILES[C-]#[N+]c1cc[c-]c(-n2nc(C(C)(C)c3nc(C)n(-c4[c-]ccc(C#N)c4)n3)nc2C)c1.[Pt+2]
InChIInChI=1S/C23H18N8.Pt/c1-15-26-21(28-30(15)19-10-6-8-17(12-19)14-24)23(3,4)22-27-16(2)31(29-22)20-11-7-9-18(13-20)25-5;/h6-9,12-13H,1-4H3;/q-2;+2
InChIKeyJKAHIHYYQAJNDM-UHFFFAOYSA-N
XLogP3.81
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile
CID 155646438
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CID 58161825
1-[6-[2-[6-(3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2H-pyridin-1-ium-2-ide-5-carbonitrile;platinum(2+)
CID 59357331
3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
ethane;3-isocyanobenzonitrile
CID 91199216
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile
CID 59357336
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
3-isocyano-5-methylbenzonitrile
CID 58369567
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
CID 103739765
9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140846709

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)?
The IUPAC name of 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+) (CID 58704800) is 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+).
What is the SMILES notation for 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)?
The canonical SMILES for 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+) is [C-]#[N+]c1cc[c-]c(-n2nc(C(C)(C)c3nc(C)n(-c4[c-]ccc(C#N)c4)n3)nc2C)c1.[Pt+2].
What is the InChIKey of 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)?
The InChIKey is JKAHIHYYQAJNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8.Pt/c1-15-26-21(28-30(15)19-10-6-8-17(12-19)14-24)23(3,4)22-27-16(2)31(29-22)20-11-7-9-18(13-20)25-5;/h6-9,12-13H,1-4H3;/q-2;+2.
What are the key properties of 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+)?
3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+) has a molecular weight of 601.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-(3-isocyanobenzene-6-id-1-yl)-5-methyl-1,2,4-triazol-3-yl]propan-2-yl]-5-methyl-1,2,4-triazol-1-yl]benzene-4-ide-1-carbonitrile;platinum(2+) is sourced from PubChem (CID 58704800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).