CID 156655249

C33H32IrN2O3P- — CID 156655249

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2OP.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKSPAPLWWGULKMR-LWFKIUJUSA-N
MW727.82 g/mol
LogP5.90
Rot. Bonds2

About CID 156655249

CID 156655249 (PubChem CID 156655249) has the molecular formula C33H32IrN2O3P- and a molecular weight of 727.82 g/mol.

Molecular Properties

Compound NameCID 156655249
PubChem CID156655249
Molecular FormulaC33H32IrN2O3P-
Molecular Weight727.82 g/mol
Exact Mass728.18
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2OP.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKSPAPLWWGULKMR-LWFKIUJUSA-N
XLogP5.90
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655249?
The IUPAC name of CID 156655249 (CID 156655249) is not available.
What is the SMILES notation for CID 156655249?
The canonical SMILES for CID 156655249 is CC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir].
What is the InChIKey of CID 156655249?
The InChIKey is KSPAPLWWGULKMR-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H24N2OP.C5H8O2.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655249?
CID 156655249 has a molecular weight of 727.82 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655249 is sourced from PubChem (CID 156655249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).