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

C45H57IrN2O2- — CID 164796323

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C)ccc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncc1C#N.[Ir]
InChIInChI=1S/C32H33N2.C13H24O2.Ir/c1-21-14-22(18-31(2,3)4)12-13-26(21)28-17-30(34-20-25(28)19-33)24-15-23-10-8-9-11-27(23)29(16-24)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,16-17,20H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMFRCNWOPEHTAAY-DZTQYQPZSA-N
MW850.18 g/mol
LogP12.30
Rot. Bonds10

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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164796323) has the molecular formula C45H57IrN2O2- and a molecular weight of 850.18 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164796323
Molecular FormulaC45H57IrN2O2-
Molecular Weight850.18 g/mol
Exact Mass850.41
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C)ccc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncc1C#N.[Ir]
InChIInChI=1S/C32H33N2.C13H24O2.Ir/c1-21-14-22(18-31(2,3)4)12-13-26(21)28-17-30(34-20-25(28)19-33)24-15-23-10-8-9-11-27(23)29(16-24)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,16-17,20H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMFRCNWOPEHTAAY-DZTQYQPZSA-N
XLogP12.30
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.18
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluorophenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796386
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796362
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796372
1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-methylpyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729350
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665418
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166501416
4-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742428
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786510

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164796323) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C)ccc1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncc1C#N.[Ir].
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is MFRCNWOPEHTAAY-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H33N2.C13H24O2.Ir/c1-21-14-22(18-31(2,3)4)12-13-26(21)28-17-30(34-20-25(28)19-33)24-15-23-10-8-9-11-27(23)29(16-24)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14,16-17,20H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 850.18 g/mol, XLogP of 12.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164796323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).