1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C40H44F3IrN2O2- — CID 155760223

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H20F3N2.C13H24O2.Ir/c1-26(2,3)23-15-19(12-18-10-6-7-11-20(18)23)24-21-13-16-8-4-5-9-17(16)14-22(21)25(32-31-24)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYCDNCYFEMZMVKC-DZTQYQPZSA-N
MW834.01 g/mol
LogP11.59
Rot. Bonds8

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155760223) has the molecular formula C40H44F3IrN2O2- and a molecular weight of 834.01 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID155760223
Molecular FormulaC40H44F3IrN2O2-
Molecular Weight834.01 g/mol
Exact Mass834.30
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C27H20F3N2.C13H24O2.Ir/c1-26(2,3)23-15-19(12-18-10-6-7-11-20(18)23)24-21-13-16-8-4-5-9-17(16)14-22(21)25(32-31-24)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYCDNCYFEMZMVKC-DZTQYQPZSA-N
XLogP11.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.01
LogP ≤ 511.59
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_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-8H-benzo[f][1]benzothiol-8-id-7-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164702998
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168815831
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170517315

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 155760223) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nnc(C(F)(F)F)c3cc4ccccc4cc23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YCDNCYFEMZMVKC-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H20F3N2.C13H24O2.Ir/c1-26(2,3)23-15-19(12-18-10-6-7-11-20(18)23)24-21-13-16-8-4-5-9-17(16)14-22(21)25(32-31-24)27(28,29)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-15H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 834.01 g/mol, XLogP of 11.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155760223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).