1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C41H41F4IrN2O2- — CID 164783373

IUPAC1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncc(C#N)c3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H17F4N2.C13H24O2.Ir/c1-28(2,3)20-11-17(9-16-8-14-6-4-5-7-15(14)10-19(16)20)27-22-21(18(12-33)13-34-27)23(29)25(31)26(32)24(22)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySXBUMFNOHYVXNC-DZTQYQPZSA-N
MW862.00 g/mol
LogP11.60
Rot. Bonds8

About 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164783373) has the molecular formula C41H41F4IrN2O2- and a molecular weight of 862.00 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID164783373
Molecular FormulaC41H41F4IrN2O2-
Molecular Weight862.00 g/mol
Exact Mass862.27
IUPAC Name1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2ncc(C#N)c3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H17F4N2.C13H24O2.Ir/c1-28(2,3)20-11-17(9-16-8-14-6-4-5-7-15(14)10-19(16)20)27-22-21(18(12-33)13-34-27)23(29)25(31)26(32)24(22)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySXBUMFNOHYVXNC-DZTQYQPZSA-N
XLogP11.60
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.00
LogP ≤ 511.60
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796362
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-(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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796372
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)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796323
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluorophenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796386
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164783373) is 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncc(C#N)c3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is SXBUMFNOHYVXNC-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H17F4N2.C13H24O2.Ir/c1-28(2,3)20-11-17(9-16-8-14-6-4-5-7-15(14)10-19(16)20)27-22-21(18(12-33)13-34-27)23(29)25(31)26(32)24(22)30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-11,13H,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-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 862.00 g/mol, XLogP of 11.60, 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-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroisoquinoline-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164783373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).