5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one

C91H117F2Ir5N5O15 — CID 160644032

IUPAC5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one
SMILESCC1(C)CCC(=O)N=C1c1[c-]cccc1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)OC1=O.CCC1(C)C=CC(c2[c-]cccc2)=NC1.FC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C14H16NO2.C14H16N.C13H14NO.C11H10F2N.5C5H8O2.5Ir/c1-13(2)12(16)17-14(3,4)11(15-13)10-8-6-5-7-9-10;1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-3-14(2)10-9-13(15-11-14)12-7-5-4-6-8-12;1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;5*1-4(6)3-5(2)7;;;;;/h2*5-8H,1-4H3;4-7,9-10H,3,11H2,1-2H3;3-6H,8-9H2,1-2H3;1-3,5H,4,7-8H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5
InChIKeyZVUNQRKALXGFDA-UHFFFAOYSA-S
MW2520.04 g/mol
LogP18.63
Rot. Bonds11

About 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one

5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one (PubChem CID 160644032) has the molecular formula C91H117F2Ir5N5O15 and a molecular weight of 2520.04 g/mol. Its IUPAC name is 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one
PubChem CID160644032
Molecular FormulaC91H117F2Ir5N5O15
Molecular Weight2520.04 g/mol
Exact Mass2522.67
IUPAC Name5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one
SMILESCC1(C)CCC(=O)N=C1c1[c-]cccc1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)OC1=O.CCC1(C)C=CC(c2[c-]cccc2)=NC1.FC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C14H16NO2.C14H16N.C13H14NO.C11H10F2N.5C5H8O2.5Ir/c1-13(2)12(16)17-14(3,4)11(15-13)10-8-6-5-7-9-10;1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-3-14(2)10-9-13(15-11-14)12-7-5-4-6-8-12;1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;5*1-4(6)3-5(2)7;;;;;/h2*5-8H,1-4H3;4-7,9-10H,3,11H2,1-2H3;3-6H,8-9H2,1-2H3;1-3,5H,4,7-8H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5
InChIKeyZVUNQRKALXGFDA-UHFFFAOYSA-S
XLogP18.63
TPSA339.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002520.04
LogP ≤ 518.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one?
The IUPAC name of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one (CID 160644032) is 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one.
What is the SMILES notation for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one?
The canonical SMILES for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one is CC1(C)CCC(=O)N=C1c1[c-]cccc1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)C(=O)O1.CC1(C)N=C(c2[c-]cccc2)C(C)(C)OC1=O.CCC1(C)C=CC(c2[c-]cccc2)=NC1.FC1(F)CCCN=C1c1[c-]cccc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one?
The InChIKey is ZVUNQRKALXGFDA-UHFFFAOYSA-S. The full InChI is InChI=1S/2C14H16NO2.C14H16N.C13H14NO.C11H10F2N.5C5H8O2.5Ir/c1-13(2)12(16)17-14(3,4)11(15-13)10-8-6-5-7-9-10;1-13(2)11(10-8-6-5-7-9-10)15-14(3,4)17-12(13)16;1-3-14(2)10-9-13(15-11-14)12-7-5-4-6-8-12;1-13(2)9-8-11(15)14-12(13)10-6-4-3-5-7-10;12-11(13)7-4-8-14-10(11)9-5-2-1-3-6-9;5*1-4(6)3-5(2)7;;;;;/h2*5-8H,1-4H3;4-7,9-10H,3,11H2,1-2H3;3-6H,8-9H2,1-2H3;1-3,5H,4,7-8H2;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;/p+5.
What are the key properties of 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one?
5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one has a molecular weight of 2520.04 g/mol, XLogP of 18.63, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-6-phenyl-3,4-dihydro-2H-pyridine;5,5-dimethyl-6-phenyl-3,4-dihydropyridin-2-one;3-ethyl-3-methyl-6-phenyl-2H-pyridine;pentakis(4-hydroxypent-3-en-2-ylideneoxidanium);pentakis(iridium);2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one;3,3,6,6-tetramethyl-5-phenyl-1,4-oxazin-2-one is sourced from PubChem (CID 160644032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).