iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

C45H29IrN3O-2 — CID 153492951

IUPACiridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILESCn1c2ccccc2c2cc(-c3ccnc(-c4[c-]cccc4)c3)ccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12
InChIInChI=1S/C24H17N2.C21H12NO.Ir/c1-26-23-10-6-5-9-20(23)21-15-18(11-12-24(21)26)19-13-14-25-22(16-19)17-7-3-2-4-8-17;1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;/h2-7,9-16H,1H3;1-10,12-13H;/q2*-1;
InChIKeyKRKUCYRMNBGGAQ-UHFFFAOYSA-N
MW819.96 g/mol
LogP11.46
Rot. Bonds3

About iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153492951) has the molecular formula C45H29IrN3O-2 and a molecular weight of 819.96 g/mol. Its IUPAC name is iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
PubChem CID153492951
Molecular FormulaC45H29IrN3O-2
Molecular Weight819.96 g/mol
Exact Mass820.20
IUPAC Nameiridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILESCn1c2ccccc2c2cc(-c3ccnc(-c4[c-]cccc4)c3)ccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12
InChIInChI=1S/C24H17N2.C21H12NO.Ir/c1-26-23-10-6-5-9-20(23)21-15-18(11-12-24(21)26)19-13-14-25-22(16-19)17-7-3-2-4-8-17;1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;/h2-7,9-16H,1H3;1-10,12-13H;/q2*-1;
InChIKeyKRKUCYRMNBGGAQ-UHFFFAOYSA-N
XLogP11.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 46830411
6-Fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830415
6-Fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
CID 46834753
6-Fluoro-3-[1-(3-indol-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 46834755
4-[10-[9-(4-Fluorophenyl)carbazol-3-yl]anthracen-9-yl]-3,5-dimethyl-1,2-oxazole
CID 132266183
4-[10-(6-Fluoro-9-phenylcarbazol-3-yl)anthracen-9-yl]-3,5-dimethyl-1,2-oxazole
CID 132266208
iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153492947
iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153493050
2-Methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
CID 170397593
2-Methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
CID 170397615
3-[1-[3-(5-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 20523258
3-[1-[3-(1-Methylindol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 20523262

Frequently Asked Questions

What is the IUPAC name of iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The IUPAC name of iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (CID 153492951) is iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.
What is the SMILES notation for iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The canonical SMILES for iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is Cn1c2ccccc2c2cc(-c3ccnc(-c4[c-]cccc4)c3)ccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.
What is the InChIKey of iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The InChIKey is KRKUCYRMNBGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2.C21H12NO.Ir/c1-26-23-10-6-5-9-20(23)21-15-18(11-12-24(21)26)19-13-14-25-22(16-19)17-7-3-2-4-8-17;1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;/h2-7,9-16H,1H3;1-10,12-13H;/q2*-1;.
What are the key properties of iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 819.96 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153492951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).