2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium

C42H57IrN2O2- — CID 168852687

IUPAC2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
SMILESC/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2c(C(C)(C)C)nc(C(C)(C)C)cc23)c1.[Ir]
InChIInChI=1S/C30H35N2.C12H22O2.Ir/c1-28(2,3)20-12-10-11-19(17-20)26-22-13-14-23-24(21(22)15-16-31-26)18-25(29(4,5)6)32-27(23)30(7,8)9;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h10,12-18H,1-9H3;13H,1-7H3;/q-1;;/b;9-8-;
InChIKeyFXVQXRCUNPKMAZ-UVEFWQJBSA-N
MW814.15 g/mol
LogP11.62
Rot. Bonds2

About 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium

2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium (PubChem CID 168852687) has the molecular formula C42H57IrN2O2- and a molecular weight of 814.15 g/mol. Its IUPAC name is 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
PubChem CID168852687
Molecular FormulaC42H57IrN2O2-
Molecular Weight814.15 g/mol
Exact Mass814.41
IUPAC Name2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
SMILESC/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2c(C(C)(C)C)nc(C(C)(C)C)cc23)c1.[Ir]
InChIInChI=1S/C30H35N2.C12H22O2.Ir/c1-28(2,3)20-12-10-11-19(17-20)26-22-13-14-23-24(21(22)15-16-31-26)18-25(29(4,5)6)32-27(23)30(7,8)9;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h10,12-18H,1-9H3;13H,1-7H3;/q-1;;/b;9-8-;
InChIKeyFXVQXRCUNPKMAZ-UVEFWQJBSA-N
XLogP11.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.15
LogP ≤ 511.62
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
CID 162692359
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470318
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
CID 171734701
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
CID 162182576
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512917
2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852667
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;4-(3-phenylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline
CID 177091820

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The IUPAC name of 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium (CID 168852687) is 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The canonical SMILES for 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium is C/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2c(C(C)(C)C)nc(C(C)(C)C)cc23)c1.[Ir].
What is the InChIKey of 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The InChIKey is FXVQXRCUNPKMAZ-UVEFWQJBSA-N. The full InChI is InChI=1S/C30H35N2.C12H22O2.Ir/c1-28(2,3)20-12-10-11-19(17-20)26-22-13-14-23-24(21(22)15-16-31-26)18-25(29(4,5)6)32-27(23)30(7,8)9;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h10,12-18H,1-9H3;13H,1-7H3;/q-1;;/b;9-8-;.
What are the key properties of 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium has a molecular weight of 814.15 g/mol, XLogP of 11.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium is sourced from PubChem (CID 168852687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).