CID 162494045

C38H39IrN4S — CID 162494045

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C21H23N2.C17H17N2S.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;/h5-9,11-16H,1-4H3;4-10,20H,1-3H3;/q2*-1;+3/p-1
InChIKeyMLHNQAUCTFUMJM-UHFFFAOYSA-M
MW776.04 g/mol
LogP9.52
Rot. Bonds4

About CID 162494045

CID 162494045 (PubChem CID 162494045) has the molecular formula C38H39IrN4S and a molecular weight of 776.04 g/mol.

Molecular Properties

Compound NameCID 162494045
PubChem CID162494045
Molecular FormulaC38H39IrN4S
Molecular Weight776.04 g/mol
Exact Mass776.25
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C21H23N2.C17H17N2S.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;/h5-9,11-16H,1-4H3;4-10,20H,1-3H3;/q2*-1;+3/p-1
InChIKeyMLHNQAUCTFUMJM-UHFFFAOYSA-M
XLogP9.52
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
CID 58471916
CID 58471916
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
CID 158857881
CID 158857881
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 156623127
CID 140637801
CID 140637801
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
CID 159178169

Frequently Asked Questions

What is the IUPAC name of CID 162494045?
The IUPAC name of CID 162494045 (CID 162494045) is not available.
What is the SMILES notation for CID 162494045?
The canonical SMILES for CID 162494045 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c([S-])cccc3C(C)(C)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 162494045?
The InChIKey is MLHNQAUCTFUMJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2.C17H17N2S.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17(2)11-6-4-8-13-15(11)19(10-18(13)3)16-12(17)7-5-9-14(16)20;/h5-9,11-16H,1-4H3;4-10,20H,1-3H3;/q2*-1;+3/p-1.
What are the key properties of CID 162494045?
CID 162494045 has a molecular weight of 776.04 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162494045 is sourced from PubChem (CID 162494045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).