CID 177109304

C42H45IrN2O2Si- — CID 177109304

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31.[Ir]
InChIInChI=1S/C29H21N2Si.C13H24O2.Ir/c1-32(2,3)19-11-12-22-24(15-19)21-10-6-9-20-23-13-17-7-4-5-8-18(17)14-25(23)29-27(26(20)21)28(22)30-16-31-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFIHFLJCKQQBKBZ-DZTQYQPZSA-N
MW830.14 g/mol
LogP11.05
Rot. Bonds8

About CID 177109304

CID 177109304 (PubChem CID 177109304) has the molecular formula C42H45IrN2O2Si- and a molecular weight of 830.14 g/mol.

Molecular Properties

Compound NameCID 177109304
PubChem CID177109304
Molecular FormulaC42H45IrN2O2Si-
Molecular Weight830.14 g/mol
Exact Mass830.29
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31.[Ir]
InChIInChI=1S/C29H21N2Si.C13H24O2.Ir/c1-32(2,3)19-11-12-22-24(15-19)21-10-6-9-20-23-13-17-7-4-5-8-18(17)14-25(23)29-27(26(20)21)28(22)30-16-31-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFIHFLJCKQQBKBZ-DZTQYQPZSA-N
XLogP11.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.14
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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'}

Analyze CID 177109304 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 177109335
CID 177109335
CID 177119934
CID 177119934
CID 177109378
CID 177109378
CID 177286113
CID 177286113
CID 177109288
CID 177109288
CID 177109323
CID 177109323
CID 177286223
CID 177286223
CID 177120102
CID 177120102
CID 177120079
CID 177120079
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
CID 177109262
CID 177109262

Frequently Asked Questions

What is the IUPAC name of CID 177109304?
The IUPAC name of CID 177109304 (CID 177109304) is not available.
What is the SMILES notation for CID 177109304?
The canonical SMILES for CID 177109304 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31.[Ir].
What is the InChIKey of CID 177109304?
The InChIKey is FIHFLJCKQQBKBZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H21N2Si.C13H24O2.Ir/c1-32(2,3)19-11-12-22-24(15-19)21-10-6-9-20-23-13-17-7-4-5-8-18(17)14-25(23)29-27(26(20)21)28(22)30-16-31-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109304?
CID 177109304 has a molecular weight of 830.14 g/mol, XLogP of 11.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109304 is sourced from PubChem (CID 177109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).