3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C34H42IrN3O2- — CID 156629499

IUPAC3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc3ccccc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H18N3.C13H24O2.Ir/c1-21(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-22-18-10-6-7-11-19(18)23-24-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySVFYBESJJJPHIN-DZTQYQPZSA-N
MW716.95 g/mol
LogP8.81
Rot. Bonds8

About 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629499) has the molecular formula C34H42IrN3O2- and a molecular weight of 716.95 g/mol. Its IUPAC name is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629499
Molecular FormulaC34H42IrN3O2-
Molecular Weight716.95 g/mol
Exact Mass717.29
IUPAC Name3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc3ccccc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H18N3.C13H24O2.Ir/c1-21(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-22-18-10-6-7-11-19(18)23-24-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySVFYBESJJJPHIN-DZTQYQPZSA-N
XLogP8.81
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629499) is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nnc3ccccc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is SVFYBESJJJPHIN-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H18N3.C13H24O2.Ir/c1-21(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-22-18-10-6-7-11-19(18)23-24-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 716.95 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,2,4-benzotriazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).