CID 156655267

C30H27IrN3O2PS- — CID 156655267

IUPAC—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=S)(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C25H19N3PS.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)29(30)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)29)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-;
InChIKeyMUVYWFWSVYAXHH-LWFKIUJUSA-N
MW716.82 g/mol
LogP5.50
Rot. Bonds2

About CID 156655267

CID 156655267 (PubChem CID 156655267) has the molecular formula C30H27IrN3O2PS- and a molecular weight of 716.82 g/mol.

Molecular Properties

Compound NameCID 156655267
PubChem CID156655267
Molecular FormulaC30H27IrN3O2PS-
Molecular Weight716.82 g/mol
Exact Mass717.12
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=S)(c2ccccc21)c1ccccc1N3C.[Ir]
InChIInChI=1S/C25H19N3PS.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)29(30)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)29)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-;
InChIKeyMUVYWFWSVYAXHH-LWFKIUJUSA-N
XLogP5.50
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 55.50
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 156655267?
The IUPAC name of CID 156655267 (CID 156655267) is not available.
What is the SMILES notation for CID 156655267?
The canonical SMILES for CID 156655267 is CC(=O)/C=C(/C)O.CN1c2[c-]c(-c3ccccn3)cc3c2P(=S)(c2ccccc21)c1ccccc1N3C.[Ir].
What is the InChIKey of CID 156655267?
The InChIKey is MUVYWFWSVYAXHH-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H19N3PS.C5H8O2.Ir/c1-27-19-10-3-5-12-23(19)29(30)24-13-6-4-11-20(24)28(2)22-16-17(15-21(27)25(22)29)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 156655267?
CID 156655267 has a molecular weight of 716.82 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655267 is sourced from PubChem (CID 156655267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).