4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene

C49H38IrN2O8P2 — CID 171991215

IUPAC4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene
SMILESC=CC.N#Cc1ccc(C(=O)O)cc1[N+](=O)[O-].[Ir].c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1
InChIInChI=1S/C38H28O4P2.C8H4N2O4.C3H6.Ir/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-3-2;/h1-24H,25-26H2;1-3H,(H,11,12);3H,1H2,2H3;
InChIKeyXFEOOPQLYOOLQL-UHFFFAOYSA-N
MW1037.01 g/mol
LogP8.68
Rot. Bonds9

About 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene

4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene (PubChem CID 171991215) has the molecular formula C49H38IrN2O8P2 and a molecular weight of 1037.01 g/mol. Its IUPAC name is 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene.

Molecular Properties

Compound Name4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene
PubChem CID171991215
Molecular FormulaC49H38IrN2O8P2
Molecular Weight1037.01 g/mol
Exact Mass1037.17
IUPAC Name4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene
SMILESC=CC.N#Cc1ccc(C(=O)O)cc1[N+](=O)[O-].[Ir].c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1
InChIInChI=1S/C38H28O4P2.C8H4N2O4.C3H6.Ir/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-3-2;/h1-24H,25-26H2;1-3H,(H,11,12);3H,1H2,2H3;
InChIKeyXFEOOPQLYOOLQL-UHFFFAOYSA-N
XLogP8.68
TPSA141.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.01
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;ruthenium
CID 71310596
bis([4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane);bis(N-methylmethanamine);ruthenium;bis(ruthenium(2+));dichloride;octahydrochloride
CID 175687646
diphenyl-[4-(5-phenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]phosphane
CID 134839910
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]-diphenylphosphane;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 157489097
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
CID 21450224
(6-diphenylphosphanyl-1,3-benzodioxol-5-yl)-diphenylphosphane
CID 18324341
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene?
The IUPAC name of 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene (CID 171991215) is 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene.
What is the SMILES notation for 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene?
The canonical SMILES for 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene is C=CC.N#Cc1ccc(C(=O)O)cc1[N+](=O)[O-].[Ir].c1ccc(P(c2ccccc2)c2ccc3c(c2-c2c(P(c4ccccc4)c4ccccc4)ccc4c2OCO4)OCO3)cc1.
What is the InChIKey of 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene?
The InChIKey is XFEOOPQLYOOLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O4P2.C8H4N2O4.C3H6.Ir/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-3-2;/h1-24H,25-26H2;1-3H,(H,11,12);3H,1H2,2H3;.
What are the key properties of 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene?
4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene has a molecular weight of 1037.01 g/mol, XLogP of 8.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-nitrobenzoic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;prop-1-ene is sourced from PubChem (CID 171991215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).