5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C48H54F3IrN2O3- — CID 156665272

IUPAC5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C35H30F3N2O.C13H24O2.Ir/c1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-30-29(19-22)40-31(41-30)20-34(4,5)35(36,37)38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18-19H,20H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyORHCNUXMHHGSCA-DZTQYQPZSA-N
MW956.18 g/mol
LogP13.96
Rot. Bonds11

About 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665272) has the molecular formula C48H54F3IrN2O3- and a molecular weight of 956.18 g/mol. Its IUPAC name is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665272
Molecular FormulaC48H54F3IrN2O3-
Molecular Weight956.18 g/mol
Exact Mass956.37
IUPAC Name5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C35H30F3N2O.C13H24O2.Ir/c1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-30-29(19-22)40-31(41-30)20-34(4,5)35(36,37)38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18-19H,20H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyORHCNUXMHHGSCA-DZTQYQPZSA-N
XLogP13.96
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.18
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
CID 70685935
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]azetidine-3-carboxylic acid
CID 70690096
2-[Methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
CID 70692256
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
2-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]azetidine-3-carboxylic acid
CID 70694328
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
CID 70696411
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methyl-1,3-benzoxazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
CID 46865535
5-[Ethyl(methoxy)phosphoryl]-2-isoquinolin-7-yl-1,3-benzoxazole
CID 156019427

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665272) is 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3cc(-c4ccc5oc(CC(C)(C)C(F)(F)F)nc5c4)ccc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is ORHCNUXMHHGSCA-DZTQYQPZSA-N. The full InChI is InChI=1S/C35H30F3N2O.C13H24O2.Ir/c1-33(2,3)28-18-25(17-23-8-6-7-9-26(23)28)32-27-12-10-21(16-24(27)14-15-39-32)22-11-13-30-29(19-22)40-31(41-30)20-34(4,5)35(36,37)38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16,18-19H,20H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 956.18 g/mol, XLogP of 13.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).