(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline

C41H51IrN2O2- — CID 171450488

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline
SMILESCC(C)c1ccc2c(c1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)nc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H27N2.C13H24O2.Ir/c1-17(2)19-11-12-25-21(13-19)9-10-22-16-29-28(30-27(22)25)23-14-20-7-5-6-8-24(20)26(15-23)18(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-13,15-18H,9-10H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGWIMWSNSKNGJAN-DZTQYQPZSA-N
MW796.09 g/mol
LogP10.98
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline (PubChem CID 171450488) has the molecular formula C41H51IrN2O2- and a molecular weight of 796.09 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline
PubChem CID171450488
Molecular FormulaC41H51IrN2O2-
Molecular Weight796.09 g/mol
Exact Mass796.36
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline
SMILESCC(C)c1ccc2c(c1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)nc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H27N2.C13H24O2.Ir/c1-17(2)19-11-12-25-21(13-19)9-10-22-16-29-28(30-27(22)25)23-14-20-7-5-6-8-24(20)26(15-23)18(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-13,15-18H,9-10H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGWIMWSNSKNGJAN-DZTQYQPZSA-N
XLogP10.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.09
LogP ≤ 510.98
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-hydroxynon-5-en-4-one;iridium;8-(2-methylpropyl)-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450465
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
CID 172528342
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris(2-methylpropyl)-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]germane
CID 177122644
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[3,2-c]pyridine 1-oxide
CID 172528314
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane
CID 170660350
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581390
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
CID 171746020
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline (CID 171450488) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline is CC(C)c1ccc2c(c1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)nc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline?
The InChIKey is GWIMWSNSKNGJAN-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H27N2.C13H24O2.Ir/c1-17(2)19-11-12-25-21(13-19)9-10-22-16-29-28(30-27(22)25)23-14-20-7-5-6-8-24(20)26(15-23)18(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-13,15-18H,9-10H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline has a molecular weight of 796.09 g/mol, XLogP of 10.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 171450488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).