CID 171043643

C45H35IrN3-2 — CID 171043643

IUPAC—
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2cc1c1nc3ccccc3n1c1cccc(c1)c1ccc3cccc2c3c1
InChIInChI=1S/C29H17N2.C16H18N.Ir/c1-2-13-28-27(12-1)30-29-23-9-3-8-22(16-23)25-11-5-6-19-14-15-21(18-26(19)25)20-7-4-10-24(17-20)31(28)29;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h1-8,10-18H;4-7,9-10,12H,11H2,1-3H3;/q2*-1;
InChIKeyQEIKHIYKFXHMEX-UHFFFAOYSA-N
MW810.01 g/mol
LogP11.60
Rot. Bonds2

About CID 171043643

CID 171043643 (PubChem CID 171043643) has the molecular formula C45H35IrN3-2 and a molecular weight of 810.01 g/mol.

Molecular Properties

Compound NameCID 171043643
PubChem CID171043643
Molecular FormulaC45H35IrN3-2
Molecular Weight810.01 g/mol
Exact Mass810.25
IUPAC Name—
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2cc1c1nc3ccccc3n1c1cccc(c1)c1ccc3cccc2c3c1
InChIInChI=1S/C29H17N2.C16H18N.Ir/c1-2-13-28-27(12-1)30-29-23-9-3-8-22(16-23)25-11-5-6-19-14-15-21(18-26(19)25)20-7-4-10-24(17-20)31(28)29;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h1-8,10-18H;4-7,9-10,12H,11H2,1-3H3;/q2*-1;
InChIKeyQEIKHIYKFXHMEX-UHFFFAOYSA-N
XLogP11.60
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 511.60
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

5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
CID 171051555
2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828015
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
CID 165160967
CID 165160967
CID 176823381
CID 176823381
CID 156659672
CID 156659672
CID 172542951
CID 172542951
1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 167355552
CID 164805127
CID 164805127
CID 164805417
CID 164805417

Frequently Asked Questions

What is the IUPAC name of CID 171043643?
The IUPAC name of CID 171043643 (CID 171043643) is not available.
What is the SMILES notation for CID 171043643?
The canonical SMILES for CID 171043643 is CC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2cc1c1nc3ccccc3n1c1cccc(c1)c1ccc3cccc2c3c1.
What is the InChIKey of CID 171043643?
The InChIKey is QEIKHIYKFXHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N2.C16H18N.Ir/c1-2-13-28-27(12-1)30-29-23-9-3-8-22(16-23)25-11-5-6-19-14-15-21(18-26(19)25)20-7-4-10-24(17-20)31(28)29;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h1-8,10-18H;4-7,9-10,12H,11H2,1-3H3;/q2*-1;.
What are the key properties of CID 171043643?
CID 171043643 has a molecular weight of 810.01 g/mol, XLogP of 11.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043643 is sourced from PubChem (CID 171043643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).