CID 169309459

C37H31IrN5-2 — CID 169309459

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)n1c3ccccc3nc1n1c3[c-]cccc3nc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
InChIInChI=1S/C24H19N4.C13H12N.Ir/c1-24(2,3)15-12-13-16-21(14-15)27-19-10-6-5-9-18(19)26-23(27)28-20-11-7-4-8-17(20)25-22(16)28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-10,12-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyASSZKRSOOGQYSU-UHFFFAOYSA-N
MW737.91 g/mol
LogP8.70
Rot. Bonds1

About CID 169309459

CID 169309459 (PubChem CID 169309459) has the molecular formula C37H31IrN5-2 and a molecular weight of 737.91 g/mol.

Molecular Properties

Compound NameCID 169309459
PubChem CID169309459
Molecular FormulaC37H31IrN5-2
Molecular Weight737.91 g/mol
Exact Mass738.22
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)n1c3ccccc3nc1n1c3[c-]cccc3nc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
InChIInChI=1S/C24H19N4.C13H12N.Ir/c1-24(2,3)15-12-13-16-21(14-15)27-19-10-6-5-9-18(19)26-23(27)28-20-11-7-4-8-17(20)25-22(16)28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-10,12-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyASSZKRSOOGQYSU-UHFFFAOYSA-N
XLogP8.70
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
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1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
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8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2-(2-deuteriopropan-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
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6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 156660322
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
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Frequently Asked Questions

What is the IUPAC name of CID 169309459?
The IUPAC name of CID 169309459 (CID 169309459) is not available.
What is the SMILES notation for CID 169309459?
The canonical SMILES for CID 169309459 is CC(C)(C)c1ccc2c(c1)n1c3ccccc3nc1n1c3[c-]cccc3nc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].
What is the InChIKey of CID 169309459?
The InChIKey is ASSZKRSOOGQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N4.C13H12N.Ir/c1-24(2,3)15-12-13-16-21(14-15)27-19-10-6-5-9-18(19)26-23(27)28-20-11-7-4-8-17(20)25-22(16)28;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-10,12-14H,1-3H3;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 169309459?
CID 169309459 has a molecular weight of 737.91 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309459 is sourced from PubChem (CID 169309459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).