(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium

C46H58F2IrN3O2- — CID 176623448

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C(F)F)cc(C)c1-c1nc2c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc2n1C.[Ir]
InChIInChI=1S/C33H34F2N3.C13H24O2.Ir/c1-19(2)26-17-24(16-23-10-8-9-11-25(23)26)29-30-27(12-13-36-29)38(7)31(37-30)28-20(3)14-22(15-21(28)4)18-33(5,6)32(34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17,19,32H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDXOFQSFCSBUOJY-DZTQYQPZSA-N
MW915.20 g/mol
LogP12.70
Rot. Bonds13

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium (PubChem CID 176623448) has the molecular formula C46H58F2IrN3O2- and a molecular weight of 915.20 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium
PubChem CID176623448
Molecular FormulaC46H58F2IrN3O2-
Molecular Weight915.20 g/mol
Exact Mass915.41
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C(F)F)cc(C)c1-c1nc2c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc2n1C.[Ir]
InChIInChI=1S/C33H34F2N3.C13H24O2.Ir/c1-19(2)26-17-24(16-23-10-8-9-11-25(23)26)29-30-27(12-13-36-29)38(7)31(37-30)28-20(3)14-22(15-21(28)4)18-33(5,6)32(34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17,19,32H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDXOFQSFCSBUOJY-DZTQYQPZSA-N
XLogP12.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.20
LogP ≤ 512.70
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[3,2-c]pyridine 1-oxide
CID 172528314
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
CID 172528342
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-20-methyl-16,20-diazapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164939630
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane
CID 170660350
5-deuterio-7,7-dimethyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545728
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris(2-methylpropyl)-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]germane
CID 177122644
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-methyl-4-[7-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]phenyl]silane
CID 170660606
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-2-fluoro-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073432
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium (CID 176623448) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(CC(C)(C)C(F)F)cc(C)c1-c1nc2c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc2n1C.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium?
The InChIKey is DXOFQSFCSBUOJY-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H34F2N3.C13H24O2.Ir/c1-19(2)26-17-24(16-23-10-8-9-11-25(23)26)29-30-27(12-13-36-29)38(7)31(37-30)28-20(3)14-22(15-21(28)4)18-33(5,6)32(34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-15,17,19,32H,18H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium has a molecular weight of 915.20 g/mol, XLogP of 12.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[4-(3,3-difluoro-2,2-dimethylpropyl)-2,6-dimethylphenyl]-1-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)imidazo[4,5-c]pyridine;iridium is sourced from PubChem (CID 176623448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).