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

C41H42F7IrN2O2- — CID 155760294

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4c(F)c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H18F7N2.C13H24O2.Ir/c1-26(2,3)20-11-15(10-14-6-4-5-7-17(14)20)24-21-23(29)19-12-16(27(30,31)32)8-9-18(19)22(28(33,34)35)25(21)37-13-36-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBKLCKVWXJQMQFE-DZTQYQPZSA-N
MW920.00 g/mol
LogP12.74
Rot. Bonds8

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 155760294) has the molecular formula C41H42F7IrN2O2- and a molecular weight of 920.00 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID155760294
Molecular FormulaC41H42F7IrN2O2-
Molecular Weight920.00 g/mol
Exact Mass920.28
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4c(F)c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H18F7N2.C13H24O2.Ir/c1-26(2,3)20-11-15(10-14-6-4-5-7-17(14)20)24-21-23(29)19-12-16(27(30,31)32)8-9-18(19)22(28(33,34)35)25(21)37-13-36-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBKLCKVWXJQMQFE-DZTQYQPZSA-N
XLogP12.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.00
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'}

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

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Related Compounds

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
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700
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
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,15-dioxa-5,7,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),16,19-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177270795
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
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)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-isocyanoquinazoline-8-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164783306
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733449
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-3-phenyl-[1,3]azabismolo[4,5-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733363

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 155760294) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(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-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(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)c4ccc(C(F)(F)F)cc4c(F)c23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is BKLCKVWXJQMQFE-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H18F7N2.C13H24O2.Ir/c1-26(2,3)20-11-15(10-14-6-4-5-7-17(14)20)24-21-23(29)19-12-16(27(30,31)32)8-9-18(19)22(28(33,34)35)25(21)37-13-36-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-13H,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-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 920.00 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-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 155760294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).