CID 164796210

C38H32IrN4+ — CID 164796210

IUPAC—
SMILESCC(C)[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C24H18N3.C14H14N.Ir/c1-16(2)25-13-14-26(15-25)22-12-6-10-20-19-9-5-8-18-17-7-3-4-11-21(17)27(23(18)19)24(20)22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-11,13-14,16H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;+3
InChIKeyUHKMEVMBLFCZIS-UHFFFAOYSA-N
MW736.92 g/mol
LogP8.57
Rot. Bonds3

About CID 164796210

CID 164796210 (PubChem CID 164796210) has the molecular formula C38H32IrN4+ and a molecular weight of 736.92 g/mol.

Molecular Properties

Compound NameCID 164796210
PubChem CID164796210
Molecular FormulaC38H32IrN4+
Molecular Weight736.92 g/mol
Exact Mass737.23
IUPAC Name—
SMILESCC(C)[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3]
InChIInChI=1S/C24H18N3.C14H14N.Ir/c1-16(2)25-13-14-26(15-25)22-12-6-10-20-19-9-5-8-18-17-7-3-4-11-21(17)27(23(18)19)24(20)22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-11,13-14,16H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;+3
InChIKeyUHKMEVMBLFCZIS-UHFFFAOYSA-N
XLogP8.57
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 164796133
CID 164796178
CID 164796178
5-(3-propan-2-yl-2H-imidazol-3-ium-2-id-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 164795913
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
CID 171746784
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829433
2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
CID 171438583
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156658214
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
CID 176752922
CID 176752922
CID 177294289
CID 177294289

Frequently Asked Questions

What is the IUPAC name of CID 164796210?
The IUPAC name of CID 164796210 (CID 164796210) is not available.
What is the SMILES notation for CID 164796210?
The canonical SMILES for CID 164796210 is CC(C)[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir+3].
What is the InChIKey of CID 164796210?
The InChIKey is UHKMEVMBLFCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N3.C14H14N.Ir/c1-16(2)25-13-14-26(15-25)22-12-6-10-20-19-9-5-8-18-17-7-3-4-11-21(17)27(23(18)19)24(20)22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-11,13-14,16H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;+3.
What are the key properties of CID 164796210?
CID 164796210 has a molecular weight of 736.92 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796210 is sourced from PubChem (CID 164796210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).