(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium

C34H47IrN2O2- — CID 153484544

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C21H23N2.C13H24O2.Ir/c1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJFVSDWIKIKDULR-DZTQYQPZSA-N
MW707.98 g/mol
LogP9.17
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium (PubChem CID 153484544) has the molecular formula C34H47IrN2O2- and a molecular weight of 707.98 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
PubChem CID153484544
Molecular FormulaC34H47IrN2O2-
Molecular Weight707.98 g/mol
Exact Mass708.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C21H23N2.C13H24O2.Ir/c1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJFVSDWIKIKDULR-DZTQYQPZSA-N
XLogP9.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.98
LogP ≤ 59.17
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;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 167427539
(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
CID 164787297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-trimethylazanium;iridium
CID 164783344
7-cyclopentyl-4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(iridium)
CID 161063099
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
4-deuterio-7-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164705012
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;iridium
CID 156665203
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium (CID 153484544) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium?
The InChIKey is JFVSDWIKIKDULR-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H23N2.C13H24O2.Ir/c1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11,13H,12H2,1-5H3;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;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium has a molecular weight of 707.98 g/mol, XLogP of 9.17, 9 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;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium is sourced from PubChem (CID 153484544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).