CID 171043733

C50H35IrN3-2 — CID 171043733

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2cc1-c1nc3ccccc3n1-c1cccc(c1)-c1ccccc1-c1cccc(c1)-c1cccc-2c1
InChIInChI=1S/C37H23N2.C13H12N.Ir/c1-2-18-34-30-14-8-16-32(24-30)39-36-20-4-3-19-35(36)38-37(39)31-15-7-12-28(23-31)26-10-5-9-25(21-26)27-11-6-13-29(22-27)33(34)17-1;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-14,16-24H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyDWASZEUFYQOKRV-RUHQGNAASA-N
MW876.10 g/mol
LogP12.64
Rot. Bonds3

About CID 171043733

CID 171043733 (PubChem CID 171043733) has the molecular formula C50H35IrN3-2 and a molecular weight of 876.10 g/mol.

Molecular Properties

Compound NameCID 171043733
PubChem CID171043733
Molecular FormulaC50H35IrN3-2
Molecular Weight876.10 g/mol
Exact Mass876.28
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2cc1-c1nc3ccccc3n1-c1cccc(c1)-c1ccccc1-c1cccc(c1)-c1cccc-2c1
InChIInChI=1S/C37H23N2.C13H12N.Ir/c1-2-18-34-30-14-8-16-32(24-30)39-36-20-4-3-19-35(36)38-37(39)31-15-7-12-28(23-31)26-10-5-9-25(21-26)27-11-6-13-29(22-27)33(34)17-1;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-14,16-24H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyDWASZEUFYQOKRV-RUHQGNAASA-N
XLogP12.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.10
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660698
2-[4-(2,6-dimethylphenyl)-2-phenyl-7H-1-benzofuran-7-id-6-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 170517125
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-phenyl-7-(trideuteriomethyl)-2H-carbazol-2-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657451
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
2-(2,4-diphenyl-7H-1-benzofuran-7-id-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
CID 170517135
2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659530
[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-(3-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156668965
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156671357
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659611
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657605
8-[1-(2,5-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156671570

Frequently Asked Questions

What is the IUPAC name of CID 171043733?
The IUPAC name of CID 171043733 (CID 171043733) is not available.
What is the SMILES notation for CID 171043733?
The canonical SMILES for CID 171043733 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2cc1-c1nc3ccccc3n1-c1cccc(c1)-c1ccccc1-c1cccc(c1)-c1cccc-2c1.
What is the InChIKey of CID 171043733?
The InChIKey is DWASZEUFYQOKRV-RUHQGNAASA-N. The full InChI is InChI=1S/C37H23N2.C13H12N.Ir/c1-2-18-34-30-14-8-16-32(24-30)39-36-20-4-3-19-35(36)38-37(39)31-15-7-12-28(23-31)26-10-5-9-25(21-26)27-11-6-13-29(22-27)33(34)17-1;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-14,16-24H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of CID 171043733?
CID 171043733 has a molecular weight of 876.10 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043733 is sourced from PubChem (CID 171043733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).