CID 177109294

C44H48IrNO2S- — CID 177109294

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)c2cccc3c4cc5c([c-]c4c4nccc1c4c23)sc1ccccc15.[Ir]
InChIInChI=1S/C31H24NS.C13H24O2.Ir/c1-17-18-12-13-32-30-24-15-27-23(19-8-5-6-11-26(19)33-27)14-22(24)20-9-7-10-21(28(20)29(18)30)25(17)16-31(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14H,16H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBJCQXNBVLPDJOF-DZTQYQPZSA-N
MW847.16 g/mol
LogP13.06
Rot. Bonds8

About CID 177109294

CID 177109294 (PubChem CID 177109294) has the molecular formula C44H48IrNO2S- and a molecular weight of 847.16 g/mol.

Molecular Properties

Compound NameCID 177109294
PubChem CID177109294
Molecular FormulaC44H48IrNO2S-
Molecular Weight847.16 g/mol
Exact Mass847.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)c2cccc3c4cc5c([c-]c4c4nccc1c4c23)sc1ccccc15.[Ir]
InChIInChI=1S/C31H24NS.C13H24O2.Ir/c1-17-18-12-13-32-30-24-15-27-23(19-8-5-6-11-26(19)33-27)14-22(24)20-9-7-10-21(28(20)29(18)30)25(17)16-31(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14H,16H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBJCQXNBVLPDJOF-DZTQYQPZSA-N
XLogP13.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.16
LogP ≤ 513.06
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 177109262
CID 177109262
CID 177286223
CID 177286223
CID 177109323
CID 177109323
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
CID 153466607
CID 153466607
CID 176607128
CID 176607128
CID 177109335
CID 177109335
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911

Frequently Asked Questions

What is the IUPAC name of CID 177109294?
The IUPAC name of CID 177109294 (CID 177109294) is not available.
What is the SMILES notation for CID 177109294?
The canonical SMILES for CID 177109294 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c(CC(C)(C)C)c2cccc3c4cc5c([c-]c4c4nccc1c4c23)sc1ccccc15.[Ir].
What is the InChIKey of CID 177109294?
The InChIKey is BJCQXNBVLPDJOF-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H24NS.C13H24O2.Ir/c1-17-18-12-13-32-30-24-15-27-23(19-8-5-6-11-26(19)33-27)14-22(24)20-9-7-10-21(28(20)29(18)30)25(17)16-31(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14H,16H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109294?
CID 177109294 has a molecular weight of 847.16 g/mol, XLogP of 13.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109294 is sourced from PubChem (CID 177109294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).