[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium

C45H56F3IrNO3 — CID 177091851

IUPAC[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
SMILESCCCCC(CC)COc1cc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2cc1C(F)(F)F.[H]/[O+]=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C30H31F3NO.C15H24O2.Ir/c1-5-7-8-21(6-2)18-35-28-16-22-9-10-25-24(26(22)17-27(28)30(31,32)33)11-12-34-29(25)23-14-19(3)13-20(4)15-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h9-14,16-17,21H,5-8,18H2,1-4H3;11-13,16H,1-10H2;/q-1;;/p+1/b;14-11-;
InChIKeyVWZGRCNEJURJPJ-CKWHXWLXSA-O
MW908.16 g/mol
LogP13.22
Rot. Bonds11

About [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium

[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium (PubChem CID 177091851) has the molecular formula C45H56F3IrNO3 and a molecular weight of 908.16 g/mol. Its IUPAC name is [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium.

Molecular Properties

Compound Name[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
PubChem CID177091851
Molecular FormulaC45H56F3IrNO3
Molecular Weight908.16 g/mol
Exact Mass908.38
IUPAC Name[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
SMILESCCCCC(CC)COc1cc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2cc1C(F)(F)F.[H]/[O+]=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C30H31F3NO.C15H24O2.Ir/c1-5-7-8-21(6-2)18-35-28-16-22-9-10-25-24(26(22)17-27(28)30(31,32)33)11-12-34-29(25)23-14-19(3)13-20(4)15-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h9-14,16-17,21H,5-8,18H2,1-4H3;11-13,16H,1-10H2;/q-1;;/p+1/b;14-11-;
InChIKeyVWZGRCNEJURJPJ-CKWHXWLXSA-O
XLogP13.22
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.16
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium with MolForge

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Related Compounds

Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
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4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
4-[7,7-Dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
CID 11754188
2-(4-((3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)methyl)-2,5-dimethylphenyl)acetic acid
CID 25225786
2-(5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)naphthalen-1-yl)acetic acid
CID 25226692
2-(4-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)-2,5-dimethylphenyl)acetic acid
CID 25227247
4-[8-Methoxy-7-propan-2-yl-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10321629
4-[7-Methyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10456536
4-[7-Phenyl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10459140
2-[1-(2-Naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164623554
2-[1-(3-Naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164626883

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The IUPAC name of [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium (CID 177091851) is [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium.
What is the SMILES notation for [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The canonical SMILES for [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium is CCCCC(CC)COc1cc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2cc1C(F)(F)F.[H]/[O+]=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
The InChIKey is VWZGRCNEJURJPJ-CKWHXWLXSA-O. The full InChI is InChI=1S/C30H31F3NO.C15H24O2.Ir/c1-5-7-8-21(6-2)18-35-28-16-22-9-10-25-24(26(22)17-27(28)30(31,32)33)11-12-34-29(25)23-14-19(3)13-20(4)15-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h9-14,16-17,21H,5-8,18H2,1-4H3;11-13,16H,1-10H2;/q-1;;/p+1/b;14-11-;.
What are the key properties of [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium?
[(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium has a molecular weight of 908.16 g/mol, XLogP of 13.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-enylidene]oxidanium;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2-ethylhexoxy)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium is sourced from PubChem (CID 177091851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).