CID 162486003

C39H32IrN2O-2 — CID 162486003

IUPAC—
SMILESCC(C)Cc1ccnc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C27H22NO.C12H10N.Ir/c1-18(2)15-19-13-14-28-25(16-19)20-11-12-27-24(17-20)22-8-4-3-7-21(22)23-9-5-6-10-26(23)29-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-10,12-14,16-18H,15H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyMYBYJGSDJGPPJC-UHFFFAOYSA-N
MW736.92 g/mol
LogP10.04
Rot. Bonds4

About CID 162486003

CID 162486003 (PubChem CID 162486003) has the molecular formula C39H32IrN2O-2 and a molecular weight of 736.92 g/mol.

Molecular Properties

Compound NameCID 162486003
PubChem CID162486003
Molecular FormulaC39H32IrN2O-2
Molecular Weight736.92 g/mol
Exact Mass737.22
IUPAC Name—
SMILESCC(C)Cc1ccnc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C27H22NO.C12H10N.Ir/c1-18(2)15-19-13-14-28-25(16-19)20-11-12-27-24(17-20)22-8-4-3-7-21(22)23-9-5-6-10-26(23)29-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-10,12-14,16-18H,15H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyMYBYJGSDJGPPJC-UHFFFAOYSA-N
XLogP10.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 510.04
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

CID 162486024
CID 162486024
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158255265
tetrakis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159542369
CID 162485985
CID 162485985
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)
CID 159954151
bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)
CID 158115566
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
2-(3-benzylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)pyridine;2-(3-benzylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;tetrakis(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 163553179
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
pentakis(iridium);2-methyl-6-(3-methylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159745075
4-(3,4-dimethylphenyl)-2-phenylpyridine;4-(3-ethyl-4-methylphenyl)-2-phenylpyridine;tetrakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;tetrakis(5-methyl-2-phenylpyridine);4-[3-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 157351088
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043

Frequently Asked Questions

What is the IUPAC name of CID 162486003?
The IUPAC name of CID 162486003 (CID 162486003) is not available.
What is the SMILES notation for CID 162486003?
The canonical SMILES for CID 162486003 is CC(C)Cc1ccnc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 162486003?
The InChIKey is MYBYJGSDJGPPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO.C12H10N.Ir/c1-18(2)15-19-13-14-28-25(16-19)20-11-12-27-24(17-20)22-8-4-3-7-21(22)23-9-5-6-10-26(23)29-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-10,12-14,16-18H,15H2,1-2H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of CID 162486003?
CID 162486003 has a molecular weight of 736.92 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162486003 is sourced from PubChem (CID 162486003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).