1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C49H62F3IrN2O2- — CID 170545768

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c2C(C)(C)C(c2ccc(CC(C)(C)C(F)(F)F)cn2)=C3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C34H34F3N2.C15H28O2.Ir/c1-31(2,3)26-18-24(16-22-10-8-9-11-25(22)26)30-29-23(14-15-38-30)17-27(33(29,6)7)28-13-12-21(20-39-28)19-32(4,5)34(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18,20H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyASLWHVXVMIRJPE-SWPBDETKSA-N
MW960.26 g/mol
LogP14.00
Rot. Bonds11

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 170545768) has the molecular formula C49H62F3IrN2O2- and a molecular weight of 960.26 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID170545768
Molecular FormulaC49H62F3IrN2O2-
Molecular Weight960.26 g/mol
Exact Mass960.44
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3c2C(C)(C)C(c2ccc(CC(C)(C)C(F)(F)F)cn2)=C3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C34H34F3N2.C15H28O2.Ir/c1-31(2,3)26-18-24(16-22-10-8-9-11-25(22)26)30-29-23(14-15-38-30)17-27(33(29,6)7)28-13-12-21(20-39-28)19-32(4,5)34(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18,20H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyASLWHVXVMIRJPE-SWPBDETKSA-N
XLogP14.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.26
LogP ≤ 514.00
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 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
CID 172907491
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
Platinum(2+);2,2,2-trifluoro-1-[3-methyl-5-[6-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]-2-pyridinyl]benzene-4-id-1-yl]ethanone
CID 58004265
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;2-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401806
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
CID 58810983
CID 58810983

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 170545768) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nccc3c2C(C)(C)C(c2ccc(CC(C)(C)C(F)(F)F)cn2)=C3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is ASLWHVXVMIRJPE-SWPBDETKSA-N. The full InChI is InChI=1S/C34H34F3N2.C15H28O2.Ir/c1-31(2,3)26-18-24(16-22-10-8-9-11-25(22)26)30-29-23(14-15-38-30)17-27(33(29,6)7)28-13-12-21(20-39-28)19-32(4,5)34(35,36)37;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18,20H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 960.26 g/mol, XLogP of 14.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 170545768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).