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

C46H56F3IrN2O2- — CID 170545728

IUPAC5-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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1=C(c2ccc(CC(C)(C)C(F)(F)F)cn2)C(C)(C)c2c1ccnc2-c1[c-]c2ccccc2c(C(C)C)c1.[Ir]
InChIInChI=1S/C33H32F3N2.C13H24O2.Ir/c1-20(2)26-16-24(15-22-9-7-8-10-25(22)26)30-29-23(13-14-37-30)17-27(32(29,5)6)28-12-11-21(19-38-28)18-31(3,4)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19-20H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i17D;;
InChIKeyMJKRDRJCOGKVFD-OTLXVZOSSA-N
MW919.18 g/mol
LogP13.05
Rot. Bonds12

About 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

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 (PubChem CID 170545728) has the molecular formula C46H56F3IrN2O2- and a molecular weight of 919.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID170545728
Molecular FormulaC46H56F3IrN2O2-
Molecular Weight919.18 g/mol
Exact Mass919.40
IUPAC Name5-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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1=C(c2ccc(CC(C)(C)C(F)(F)F)cn2)C(C)(C)c2c1ccnc2-c1[c-]c2ccccc2c(C(C)C)c1.[Ir]
InChIInChI=1S/C33H32F3N2.C13H24O2.Ir/c1-20(2)26-16-24(15-22-9-7-8-10-25(22)26)30-29-23(13-14-37-30)17-27(32(29,5)6)28-12-11-21(19-38-28)18-31(3,4)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19-20H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i17D;;
InChIKeyMJKRDRJCOGKVFD-OTLXVZOSSA-N
XLogP13.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 513.05
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'}

Analyze 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 with MolForge

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Related Compounds

(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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703185
(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
(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
(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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[7-(3,3,3-trifluoro-2,2-dimethylpropyl)dibenzofuran-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660693
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703080
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703030
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C1=C(c2ccc(CC(C)(C)C(F)(F)F)cn2)C(C)(C)c2c1ccnc2-c1[c-]c2ccccc2c(C(C)C)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is MJKRDRJCOGKVFD-OTLXVZOSSA-N. The full InChI is InChI=1S/C33H32F3N2.C13H24O2.Ir/c1-20(2)26-16-24(15-22-9-7-8-10-25(22)26)30-29-23(13-14-37-30)17-27(32(29,5)6)28-12-11-21(19-38-28)18-31(3,4)33(34,35)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19-20H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i17D;;.
What are the key properties of 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?
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 has a molecular weight of 919.18 g/mol, XLogP of 13.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170545728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).