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

C47H62IrNO2- — CID 154599429

IUPAC2-(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C38H46N.C9H16O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyOTFIAJFILNTILR-QBBOVCHSSA-N
MW865.24 g/mol
LogP13.32
Rot. Bonds5

About 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

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 (PubChem CID 154599429) has the molecular formula C47H62IrNO2- and a molecular weight of 865.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID154599429
Molecular FormulaC47H62IrNO2-
Molecular Weight865.24 g/mol
Exact Mass865.44
IUPAC Name2-(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
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
InChIInChI=1S/C38H46N.C9H16O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyOTFIAJFILNTILR-QBBOVCHSSA-N
XLogP13.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.24
LogP ≤ 513.32
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)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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
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
[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)-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)/C=C(\O)C(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)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-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The InChIKey is OTFIAJFILNTILR-QBBOVCHSSA-N. The full InChI is InChI=1S/C38H46N.C9H16O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-6(2)8(10)5-9(11)7(3)4;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;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)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
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 has a molecular weight of 865.24 g/mol, XLogP of 13.32, 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)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 154599429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).