6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole

C41H34IrN4O-2 — CID 153493035

IUPAC6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole
SMILESCCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C28H26N3.C13H8NO.Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h6-10,12,14-20H,2-5,11H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyLCJMLHBWOOQSPB-UHFFFAOYSA-N
MW790.97 g/mol
LogP10.46
Rot. Bonds8

About 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole

6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole (PubChem CID 153493035) has the molecular formula C41H34IrN4O-2 and a molecular weight of 790.97 g/mol. Its IUPAC name is 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole.

Molecular Properties

Compound Name6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole
PubChem CID153493035
Molecular FormulaC41H34IrN4O-2
Molecular Weight790.97 g/mol
Exact Mass791.24
IUPAC Name6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole
SMILESCCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C28H26N3.C13H8NO.Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h6-10,12,14-20H,2-5,11H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyLCJMLHBWOOQSPB-UHFFFAOYSA-N
XLogP10.46
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[4-[[1-(2-Methylphenyl)pyrrol-2-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
CID 44388809
3-[4-[[1-(2-Methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]-1,2-benzoxazole
CID 44388817
3-[1-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-phenyl-1,8-naphthyridin-2-one
CID 19886419
3-[1-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-(2-fluorophenyl)-1,8-naphthyridin-2-one
CID 19902251
6-Fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 66801459
3-(4-Fluorophenyl)-5-(1-pyridin-2-ylazet-1-ium-2-yl)-2,1-benzoxazole
CID 123224069
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
8-[7-(3-Fluoro-4-isocyanophenyl)-6-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-8-azabicyclo[3.2.1]octan-3-amine
CID 171743619
3-Indol-1-yl-1,2-benzoxazole
CID 85911618
3-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 46970111
6-fluoro-3-(1-{7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2-benzoxazole
CID 155980751

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole?
The IUPAC name of 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole (CID 153493035) is 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole.
What is the SMILES notation for 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole?
The canonical SMILES for 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole is CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir].[c-]1ccccc1-c1noc2ccccc12.
What is the InChIKey of 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole?
The InChIKey is LCJMLHBWOOQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3.C13H8NO.Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h6-10,12,14-20H,2-5,11H2,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole?
6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole has a molecular weight of 790.97 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;iridium;3-phenyl-1,2-benzoxazole is sourced from PubChem (CID 153493035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).