CID 156655378

C30H27IrN3O3P- — CID 156655378

IUPAC—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C25H19N3OP.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)30(29)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)30)18-9-7-8-14-26-18;1-4(6)3-5(2)7;/h3-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySMAISJOLFRWHLJ-LWFKIUJUSA-N
MW700.76 g/mol
LogP5.39
Rot. Bonds2

About CID 156655378

CID 156655378 (PubChem CID 156655378) has the molecular formula C30H27IrN3O3P- and a molecular weight of 700.76 g/mol.

Molecular Properties

Compound NameCID 156655378
PubChem CID156655378
Molecular FormulaC30H27IrN3O3P-
Molecular Weight700.76 g/mol
Exact Mass701.14
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C25H19N3OP.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)30(29)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)30)18-9-7-8-14-26-18;1-4(6)3-5(2)7;/h3-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySMAISJOLFRWHLJ-LWFKIUJUSA-N
XLogP5.39
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.76
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 156655378?
The IUPAC name of CID 156655378 (CID 156655378) is not available.
What is the SMILES notation for CID 156655378?
The canonical SMILES for CID 156655378 is CC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1N3C.[Ir].
What is the InChIKey of CID 156655378?
The InChIKey is SMAISJOLFRWHLJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H19N3OP.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)30(29)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)30)18-9-7-8-14-26-18;1-4(6)3-5(2)7;/h3-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655378?
CID 156655378 has a molecular weight of 700.76 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655378 is sourced from PubChem (CID 156655378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).