5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C23H26IrN2O3 — CID 58983236

IUPAC5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CN(c2ccccc2)C(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C18H17N2O.C5H8O2.Ir/c1-18(2)13-20(15-11-7-4-8-12-15)17(21)19-16(18)14-9-5-3-6-10-14;1-4(6)3-5(2)7;/h3-9,11-12H,13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJEUKMHZEIMENBV-LWFKIUJUSA-O
MW570.69 g/mol
LogP4.95
Rot. Bonds3

About 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983236) has the molecular formula C23H26IrN2O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983236
Molecular FormulaC23H26IrN2O3
Molecular Weight570.69 g/mol
Exact Mass571.16
IUPAC Name5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)CN(c2ccccc2)C(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C18H17N2O.C5H8O2.Ir/c1-18(2)13-20(15-11-7-4-8-12-15)17(21)19-16(18)14-9-5-3-6-10-14;1-4(6)3-5(2)7;/h3-9,11-12H,13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJEUKMHZEIMENBV-LWFKIUJUSA-O
XLogP4.95
TPSA74.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983236) is 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)CN(c2ccccc2)C(=O)N=C1c1[c-]cccc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is JEUKMHZEIMENBV-LWFKIUJUSA-O. The full InChI is InChI=1S/C18H17N2O.C5H8O2.Ir/c1-18(2)13-20(15-11-7-4-8-12-15)17(21)19-16(18)14-9-5-3-6-10-14;1-4(6)3-5(2)7;/h3-9,11-12H,13H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 570.69 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-phenyl-6-phenyl-4H-pyrimidin-2-one;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).