CID 177070356

C31H28IrN3O2Si- — CID 177070356

IUPAC—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)Cc2c(-c3cc4ccccc4cn3)[c-]c3ccccc3c2-c2cncnc21.[Ir]
InChIInChI=1S/C26H20N3Si.C5H8O2.Ir/c1-30(2)15-23-21(24-12-17-7-3-4-9-19(17)13-28-24)11-18-8-5-6-10-20(18)25(23)22-14-27-16-29-26(22)30;1-4(6)3-5(2)7;/h3-10,12-14,16H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJKFYPBOKBNKMMR-LWFKIUJUSA-N
MW694.89 g/mol
LogP6.36
Rot. Bonds2

About CID 177070356

CID 177070356 (PubChem CID 177070356) has the molecular formula C31H28IrN3O2Si- and a molecular weight of 694.89 g/mol.

Molecular Properties

Compound NameCID 177070356
PubChem CID177070356
Molecular FormulaC31H28IrN3O2Si-
Molecular Weight694.89 g/mol
Exact Mass695.16
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)Cc2c(-c3cc4ccccc4cn3)[c-]c3ccccc3c2-c2cncnc21.[Ir]
InChIInChI=1S/C26H20N3Si.C5H8O2.Ir/c1-30(2)15-23-21(24-12-17-7-3-4-9-19(17)13-28-24)11-18-8-5-6-10-20(18)25(23)22-14-27-16-29-26(22)30;1-4(6)3-5(2)7;/h3-10,12-14,16H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJKFYPBOKBNKMMR-LWFKIUJUSA-N
XLogP6.36
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 56.36
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177070356?
The IUPAC name of CID 177070356 (CID 177070356) is not available.
What is the SMILES notation for CID 177070356?
The canonical SMILES for CID 177070356 is CC(=O)/C=C(/C)O.C[Si]1(C)Cc2c(-c3cc4ccccc4cn3)[c-]c3ccccc3c2-c2cncnc21.[Ir].
What is the InChIKey of CID 177070356?
The InChIKey is JKFYPBOKBNKMMR-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H20N3Si.C5H8O2.Ir/c1-30(2)15-23-21(24-12-17-7-3-4-9-19(17)13-28-24)11-18-8-5-6-10-20(18)25(23)22-14-27-16-29-26(22)30;1-4(6)3-5(2)7;/h3-10,12-14,16H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 177070356?
CID 177070356 has a molecular weight of 694.89 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177070356 is sourced from PubChem (CID 177070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).