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

C45H58IrNO2- — CID 154599509

IUPAC2-(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C36H42N.C9H16O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyIHNBFJNGKWYDSQ-QBBOVCHSSA-N
MW837.18 g/mol
LogP12.68
Rot. Bonds5

About 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

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 (PubChem CID 154599509) has the molecular formula C45H58IrNO2- and a molecular weight of 837.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID154599509
Molecular FormulaC45H58IrNO2-
Molecular Weight837.18 g/mol
Exact Mass837.41
IUPAC Name2-(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C36H42N.C9H16O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyIHNBFJNGKWYDSQ-QBBOVCHSSA-N
XLogP12.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.18
LogP ≤ 512.68
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'}

Analyze 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 with MolForge

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Related Compounds

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
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599320
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)-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
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
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
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
[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-(cyclopentylmethyl)-5,7-dimethylquinoline;(Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one;iridium
CID 154599397
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
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-(3,3,5,5-tetramethylcyclohexyl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]pyridine;iridium
CID 165160743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CCCCC4)CC3)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)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The InChIKey is IHNBFJNGKWYDSQ-QBBOVCHSSA-N. The full InChI is InChI=1S/C36H42N.C9H16O2.Ir/c1-24-19-25(2)34-30(26-13-17-36(18-14-26)15-9-6-10-16-36)23-32(37-33(34)20-24)28-21-27-11-7-8-12-29(27)31(22-28)35(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h7-8,11-12,19-20,22-23,26H,6,9-10,13-18H2,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of 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?
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 has a molecular weight of 837.18 g/mol, XLogP of 12.68, 5 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)-5,7-dimethyl-4-spiro[5.5]undecan-3-ylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 154599509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).