CID 166496764

C38H43F3IrNO3- — CID 166496764

IUPAC—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir]
InChIInChI=1S/C25H22NO.C13H21F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-8,10-12,14H,9H2,1-4H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyLTVHGSZEPMFLMG-HUZFCYHXSA-N
MW810.98 g/mol
LogP11.19
Rot. Bonds9

About CID 166496764

CID 166496764 (PubChem CID 166496764) has the molecular formula C38H43F3IrNO3- and a molecular weight of 810.98 g/mol.

Molecular Properties

Compound NameCID 166496764
PubChem CID166496764
Molecular FormulaC38H43F3IrNO3-
Molecular Weight810.98 g/mol
Exact Mass811.28
IUPAC Name—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir]
InChIInChI=1S/C25H22NO.C13H21F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-8,10-12,14H,9H2,1-4H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyLTVHGSZEPMFLMG-HUZFCYHXSA-N
XLogP11.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 511.19
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'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[2-methoxy-4-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872561
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872923
(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
CID 130288263
(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288305
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288333
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288334
(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
CID 130288640
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288646
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288647
(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
CID 130288656
(3S,4R)-4-cyclopropyl-4-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-methylbutan-2-one
CID 130288657
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-[[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288661

Frequently Asked Questions

What is the IUPAC name of CID 166496764?
The IUPAC name of CID 166496764 (CID 166496764) is not available.
What is the SMILES notation for CID 166496764?
The canonical SMILES for CID 166496764 is CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir].
What is the InChIKey of CID 166496764?
The InChIKey is LTVHGSZEPMFLMG-HUZFCYHXSA-N. The full InChI is InChI=1S/C25H22NO.C13H21F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h5-8,10-12,14H,9H2,1-4H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;.
What are the key properties of CID 166496764?
CID 166496764 has a molecular weight of 810.98 g/mol, XLogP of 11.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166496764 is sourced from PubChem (CID 166496764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).