iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole

C46H29IrN3O-2 — CID 153493025

IUPACiridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C31H19N2O.C15H10N.Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,11-20H;1-7,9-11H;/q2*-1;
InChIKeyAAUTZCQSIWQXBC-UHFFFAOYSA-N
MW831.98 g/mol
LogP11.76
Rot. Bonds4

About iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole

iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole (PubChem CID 153493025) has the molecular formula C46H29IrN3O-2 and a molecular weight of 831.98 g/mol. Its IUPAC name is iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole
PubChem CID153493025
Molecular FormulaC46H29IrN3O-2
Molecular Weight831.98 g/mol
Exact Mass832.20
IUPAC Nameiridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C31H19N2O.C15H10N.Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,11-20H;1-7,9-11H;/q2*-1;
InChIKeyAAUTZCQSIWQXBC-UHFFFAOYSA-N
XLogP11.76
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 511.76
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

5-[4-(4-Pyridinyl)-6-quinolinyl]-1,2-benzisoxazol-3-amine
CID 70798488
6-Fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 46830411
6-Fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
CID 46834753
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-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
CID 170397615
3-[1-[3-(1-Methylindol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 20523262
3-(3-Carbazol-9-yldibenzofuran-2-yl)-9-isoquinolin-5-ylcarbazole
CID 118530330
8-(9,14-Diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzofuro[3,2-c]pyridine
CID 122599817
9-[3-[4,5-Bis[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzofuran-2-ylcarbazole
CID 126632416
5-[4-[3-[14-[3,5-Bis[4-(1,2-oxazol-5-yl)phenyl]phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-5-[4-(1,2-oxazol-5-yl)phenyl]phenyl]phenyl]-1,2-oxazole
CID 135252802
2-Methyl-3-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,2-benzoxazol-2-ium
CID 141648063
2-Methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium
CID 141648124

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole?
The IUPAC name of iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole (CID 153493025) is iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole.
What is the SMILES notation for iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole?
The canonical SMILES for iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole is [Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.
What is the InChIKey of iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole?
The InChIKey is AAUTZCQSIWQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.C15H10N.Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-9,11-20H;1-7,9-11H;/q2*-1;.
What are the key properties of iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole?
iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole has a molecular weight of 831.98 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).