CID 170659163

C47H58IrNO2S- — CID 170659163

IUPAC—
SMILESCC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(C(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C32H30NS.C15H28O2.Ir/c1-31(2,3)18-20-11-9-13-22-23-14-15-33-29-25-16-19-10-7-8-12-21(19)28(32(4,5)6)30(25)34-26(27(23)29)17-24(20)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLBKWLOWNSATQNZ-SWPBDETKSA-N
MW893.27 g/mol
LogP14.01
Rot. Bonds8

About CID 170659163

CID 170659163 (PubChem CID 170659163) has the molecular formula C47H58IrNO2S- and a molecular weight of 893.27 g/mol.

Molecular Properties

Compound NameCID 170659163
PubChem CID170659163
Molecular FormulaC47H58IrNO2S-
Molecular Weight893.27 g/mol
Exact Mass893.38
IUPAC Name—
SMILESCC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(C(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C32H30NS.C15H28O2.Ir/c1-31(2,3)18-20-11-9-13-22-23-14-15-33-29-25-16-19-10-7-8-12-21(19)28(32(4,5)6)30(25)34-26(27(23)29)17-24(20)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLBKWLOWNSATQNZ-SWPBDETKSA-N
XLogP14.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.27
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 170659163 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 168732842
CID 168732842
CID 170659204
CID 170659204
CID 170658526
CID 170658526
CID 168733230
CID 168733230
CID 170658853
CID 170658853
CID 170658904
CID 170658904
CID 170658484
CID 170658484
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
CID 172545523
CID 172545523
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
CID 176851450
CID 176851450
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-4-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718098

Frequently Asked Questions

What is the IUPAC name of CID 170659163?
The IUPAC name of CID 170659163 (CID 170659163) is not available.
What is the SMILES notation for CID 170659163?
The canonical SMILES for CID 170659163 is CC(C)(C)Cc1cccc2c1cc1c3c(nccc32)-c2[c-]c3ccccc3c(C(C)(C)C)c2S1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of CID 170659163?
The InChIKey is LBKWLOWNSATQNZ-SWPBDETKSA-N. The full InChI is InChI=1S/C32H30NS.C15H28O2.Ir/c1-31(2,3)18-20-11-9-13-22-23-14-15-33-29-25-16-19-10-7-8-12-21(19)28(32(4,5)6)30(25)34-26(27(23)29)17-24(20)22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-15,17H,18H2,1-6H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 170659163?
CID 170659163 has a molecular weight of 893.27 g/mol, XLogP of 14.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170659163 is sourced from PubChem (CID 170659163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).