2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium

C40H47F3IrNO2- — CID 154599397

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C31H34N.C9H13F3O2.Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;5-6,14H,3-4H2,1-2H3;/q-1;;/b;8-5-;
InChIKeyNUTZXNFUMCALAS-QBBOVCHSSA-N
MW823.03 g/mol
LogP11.50
Rot. Bonds7

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium (PubChem CID 154599397) has the molecular formula C40H47F3IrNO2- and a molecular weight of 823.03 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
PubChem CID154599397
Molecular FormulaC40H47F3IrNO2-
Molecular Weight823.03 g/mol
Exact Mass823.32
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C31H34N.C9H13F3O2.Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;5-6,14H,3-4H2,1-2H3;/q-1;;/b;8-5-;
InChIKeyNUTZXNFUMCALAS-QBBOVCHSSA-N
XLogP11.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 161135382
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 154599491
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-cyclohexylcyclohexyl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 154599443
[3-(4-cyclopentyl-5,7-dimethylquinolin-2-yl)-4H-naphthalen-4-id-1-yl]methyl-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170932188
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5,7-trimethylquinoline;(Z)-7-hydroxy-2,2,4,4,8,8,10,10-octamethylundec-6-en-5-one;iridium
CID 166026587
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-(2,2,4,4-tetramethylspiro[5.5]undecan-9-yl)quinoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 154599500
4-butan-2-yl-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166026665
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 154599509
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
tetrakis(4-[4,4-bis(2-methylpropyl)cyclohexyl]-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 159732997
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 154599429

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium (CID 154599397) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(F)(F)F.Cc1cc(C)c2c(CC3CCCC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium?
The InChIKey is NUTZXNFUMCALAS-QBBOVCHSSA-N. The full InChI is InChI=1S/C31H34N.C9H13F3O2.Ir/c1-20-14-21(2)30-25(16-22-10-6-7-11-22)19-28(32-29(30)15-20)24-17-23-12-8-9-13-26(23)27(18-24)31(3,4)5;1-3-6(4-2)7(13)5-8(14)9(10,11)12;/h8-9,12-15,18-19,22H,6-7,10-11,16H2,1-5H3;5-6,14H,3-4H2,1-2H3;/q-1;;/b;8-5-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium has a molecular weight of 823.03 g/mol, XLogP of 11.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium is sourced from PubChem (CID 154599397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).