2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C44H57IrN2O2- — CID 171450472

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)c1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc1-2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C29H29N2.C15H28O2.Ir/c1-18(2)26-13-11-23-24-16-28(30-17-20(24)10-12-27(23)31-26)21-14-19-8-6-7-9-22(19)25(15-21)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11,13,15-18H,10,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeySPUTZPIXTPMPDW-SWPBDETKSA-N
MW838.17 g/mol
LogP11.93
Rot. Bonds9

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171450472) has the molecular formula C44H57IrN2O2- and a molecular weight of 838.17 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171450472
Molecular FormulaC44H57IrN2O2-
Molecular Weight838.17 g/mol
Exact Mass838.41
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)c1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc1-2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C29H29N2.C15H28O2.Ir/c1-18(2)26-13-11-23-24-16-28(30-17-20(24)10-12-27(23)31-26)21-14-19-8-6-7-9-22(19)25(15-21)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11,13,15-18H,10,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeySPUTZPIXTPMPDW-SWPBDETKSA-N
XLogP11.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.17
LogP ≤ 511.93
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'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450425
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[f]isoquinoline
CID 171450462
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;3-phenyl-9-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-1,8-phenanthroline
CID 171450182
9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methylpropyl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171450208
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydrobenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450294
9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171450448
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450451
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-phenyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450433
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-7-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742069
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741447
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741397

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171450472) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)c1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc1-2.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is SPUTZPIXTPMPDW-SWPBDETKSA-N. The full InChI is InChI=1S/C29H29N2.C15H28O2.Ir/c1-18(2)26-13-11-23-24-16-28(30-17-20(24)10-12-27(23)31-26)21-14-19-8-6-7-9-22(19)25(15-21)29(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-9,11,13,15-18H,10,12H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 838.17 g/mol, XLogP of 11.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171450472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).