CID 177120098

C39H46IrN3O2Si- — CID 177120098

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)C)nc2c3cc4ccccc4nc3c3[c-]c4ccccc4cc3n12.[Ir]
InChIInChI=1S/C26H22N3Si.C13H24O2.Ir/c1-16-26(30(2,3)4)28-25-21-14-19-11-7-8-12-22(19)27-24(21)20-13-17-9-5-6-10-18(17)15-23(20)29(16)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySTVKSYJRMUYRJM-DZTQYQPZSA-N
MW809.12 g/mol
LogP9.86
Rot. Bonds8

About CID 177120098

CID 177120098 (PubChem CID 177120098) has the molecular formula C39H46IrN3O2Si- and a molecular weight of 809.12 g/mol.

Molecular Properties

Compound NameCID 177120098
PubChem CID177120098
Molecular FormulaC39H46IrN3O2Si-
Molecular Weight809.12 g/mol
Exact Mass809.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)C)nc2c3cc4ccccc4nc3c3[c-]c4ccccc4cc3n12.[Ir]
InChIInChI=1S/C26H22N3Si.C13H24O2.Ir/c1-16-26(30(2,3)4)28-25-21-14-19-11-7-8-12-22(19)27-24(21)20-13-17-9-5-6-10-18(17)15-23(20)29(16)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySTVKSYJRMUYRJM-DZTQYQPZSA-N
XLogP9.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 59.86
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 177120098 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177120079
CID 177120079
CID 177120102
CID 177120102
CID 168721141
CID 168721141
CID 177119934
CID 177119934
CID 177109378
CID 177109378
CID 177109304
CID 177109304
CID 177120075
CID 177120075
CID 177095973
CID 177095973
CID 177109323
CID 177109323
CID 177109288
CID 177109288
CID 176881036
CID 176881036
CID 168721234
CID 168721234

Frequently Asked Questions

What is the IUPAC name of CID 177120098?
The IUPAC name of CID 177120098 (CID 177120098) is not available.
What is the SMILES notation for CID 177120098?
The canonical SMILES for CID 177120098 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](C)(C)C)nc2c3cc4ccccc4nc3c3[c-]c4ccccc4cc3n12.[Ir].
What is the InChIKey of CID 177120098?
The InChIKey is STVKSYJRMUYRJM-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H22N3Si.C13H24O2.Ir/c1-16-26(30(2,3)4)28-25-21-14-19-11-7-8-12-22(19)27-24(21)20-13-17-9-5-6-10-18(17)15-23(20)29(16)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177120098?
CID 177120098 has a molecular weight of 809.12 g/mol, XLogP of 9.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177120098 is sourced from PubChem (CID 177120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).