iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

C39H25IrN3O-2 — CID 153493016

IUPACiridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILESCn1c2ccccc2c2c(-c3[c-]cccc3)nccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12
InChIInChI=1S/C21H12NO.C18H13N2.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-20-15-10-6-5-9-14(15)17-16(20)11-12-19-18(17)13-7-3-2-4-8-13;/h1-10,12-13H;2-7,9-12H,1H3;/q2*-1;
InChIKeyMUNNOJDKJDYHPF-UHFFFAOYSA-N
MW743.87 g/mol
LogP9.79
Rot. Bonds2

About iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole

iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153493016) has the molecular formula C39H25IrN3O-2 and a molecular weight of 743.87 g/mol. Its IUPAC name is iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
PubChem CID153493016
Molecular FormulaC39H25IrN3O-2
Molecular Weight743.87 g/mol
Exact Mass744.16
IUPAC Nameiridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
SMILESCn1c2ccccc2c2c(-c3[c-]cccc3)nccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12
InChIInChI=1S/C21H12NO.C18H13N2.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-20-15-10-6-5-9-14(15)17-16(20)11-12-19-18(17)13-7-3-2-4-8-13;/h1-10,12-13H;2-7,9-12H,1H3;/q2*-1;
InChIKeyMUNNOJDKJDYHPF-UHFFFAOYSA-N
XLogP9.79
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 59.79
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-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830412
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
6-fluoro-3-[3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]propyl]-1,2-benzoxazole
CID 53835677
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-(1-Methylindol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 20523262
4-(4-Methylnaphthalen-1-yl)-3-(2-phenylethenyl)-[1,2]oxazolo[4,5-c]pyridine
CID 91379117

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The IUPAC name of iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole (CID 153493016) is iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole.
What is the SMILES notation for iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The canonical SMILES for iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is Cn1c2ccccc2c2c(-c3[c-]cccc3)nccc21.[Ir].[c-]1cc2c(ccc3ccccc32)cc1-c1noc2ccccc12.
What is the InChIKey of iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
The InChIKey is MUNNOJDKJDYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NO.C18H13N2.Ir/c1-2-6-17-14(5-1)9-10-15-13-16(11-12-18(15)17)21-19-7-3-4-8-20(19)23-22-21;1-20-15-10-6-5-9-14(15)17-16(20)11-12-19-18(17)13-7-3-2-4-8-13;/h1-10,12-13H;2-7,9-12H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole?
iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 743.87 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).