4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H46F3IrN2O2- — CID 155760243

IUPAC4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H22F3N2.C13H24O2.Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-17H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIIQDUKKFTRFYJK-DZTQYQPZSA-N
MW884.07 g/mol
LogP12.74
Rot. Bonds8

About 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155760243) has the molecular formula C44H46F3IrN2O2- and a molecular weight of 884.07 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID155760243
Molecular FormulaC44H46F3IrN2O2-
Molecular Weight884.07 g/mol
Exact Mass884.31
IUPAC Name4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H22F3N2.C13H24O2.Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-17H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIIQDUKKFTRFYJK-DZTQYQPZSA-N
XLogP12.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.07
LogP ≤ 512.74
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153428524
CID 153466597
CID 153466597
4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484534
(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153484576
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153484628
4-(4-Tert-butylnaphthalen-2-yl)-10-fluorobenzo[g]quinazoline
CID 155456285
4-(4-Tert-butylnaphthalen-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 155456286
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760213
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760214
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760216
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 155760245
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155760252

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 155760243) is 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is IIQDUKKFTRFYJK-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H22F3N2.C13H24O2.Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-17H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 884.07 g/mol, XLogP of 12.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155760243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).