1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium

C44H39IrN3O-2 — CID 153492995

IUPAC1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium
SMILESCC(C)c1[c-]c(-c2noc3ccccc23)cc(C(C)C)c1.Cc1cnc(-c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)cc1C.[Ir]
InChIInChI=1S/C25H19N2.C19H20NO.Ir/c1-17-15-23(26-16-18(17)2)22-13-8-12-21-20-11-6-7-14-24(20)27(25(21)22)19-9-4-3-5-10-19;1-12(2)14-9-15(13(3)4)11-16(10-14)19-17-7-5-6-8-18(17)21-20-19;/h3-12,14-16H,1-2H3;5-10,12-13H,1-4H3;/q2*-1;
InChIKeyPPWWMCXPNHVSOM-UHFFFAOYSA-N
MW818.03 g/mol
LogP11.80
Rot. Bonds5

About 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium

1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium (PubChem CID 153492995) has the molecular formula C44H39IrN3O-2 and a molecular weight of 818.03 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium
PubChem CID153492995
Molecular FormulaC44H39IrN3O-2
Molecular Weight818.03 g/mol
Exact Mass818.27
IUPAC Name1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium
SMILESCC(C)c1[c-]c(-c2noc3ccccc23)cc(C(C)C)c1.Cc1cnc(-c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)cc1C.[Ir]
InChIInChI=1S/C25H19N2.C19H20NO.Ir/c1-17-15-23(26-16-18(17)2)22-13-8-12-21-20-11-6-7-14-24(20)27(25(21)22)19-9-4-3-5-10-19;1-12(2)14-9-15(13(3)4)11-16(10-14)19-17-7-5-6-8-18(17)21-20-19;/h3-12,14-16H,1-2H3;5-10,12-13H,1-4H3;/q2*-1;
InChIKeyPPWWMCXPNHVSOM-UHFFFAOYSA-N
XLogP11.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
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3-{3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
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5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078397
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3-methylphenyl)methyl]indol-1-yl]-N-hydroxyheptanamide
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7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-phenylethyl)indol-1-yl]-N-hydroxyheptanamide
CID 141736101
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
6-Fluoro-3-[3-(5-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-16-yl)propyl]-1,2-benzoxazole
CID 15646193
6-Fluoro-3-[4-(4-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-16-yl)butyl]-1,2-benzoxazole
CID 44283959

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium?
The IUPAC name of 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium (CID 153492995) is 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium.
What is the SMILES notation for 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium?
The canonical SMILES for 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium is CC(C)c1[c-]c(-c2noc3ccccc23)cc(C(C)C)c1.Cc1cnc(-c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)cc1C.[Ir].
What is the InChIKey of 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium?
The InChIKey is PPWWMCXPNHVSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N2.C19H20NO.Ir/c1-17-15-23(26-16-18(17)2)22-13-8-12-21-20-11-6-7-14-24(20)27(25(21)22)19-9-4-3-5-10-19;1-12(2)14-9-15(13(3)4)11-16(10-14)19-17-7-5-6-8-18(17)21-20-19;/h3-12,14-16H,1-2H3;5-10,12-13H,1-4H3;/q2*-1;.
What are the key properties of 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium?
1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium has a molecular weight of 818.03 g/mol, XLogP of 11.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium is sourced from PubChem (CID 153492995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).