CID 176881118

C39H37IrN2O2S- — CID 176881118

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)Sc2cc3ccccc3[c-]c2-5)c(C)n1.[Ir]
InChIInChI=1S/C28H17N2S.C11H20O2.Ir/c1-15-11-22-19(16(2)30-15)7-8-20-21-9-10-29-28-24-12-17-5-3-4-6-18(17)13-25(24)31-26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJDTODGLSXKFRIW-HXIBTQJOSA-N
MW790.02 g/mol
LogP10.73
Rot. Bonds1

About CID 176881118

CID 176881118 (PubChem CID 176881118) has the molecular formula C39H37IrN2O2S- and a molecular weight of 790.02 g/mol.

Molecular Properties

Compound NameCID 176881118
PubChem CID176881118
Molecular FormulaC39H37IrN2O2S-
Molecular Weight790.02 g/mol
Exact Mass790.22
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)Sc2cc3ccccc3[c-]c2-5)c(C)n1.[Ir]
InChIInChI=1S/C28H17N2S.C11H20O2.Ir/c1-15-11-22-19(16(2)30-15)7-8-20-21-9-10-29-28-24-12-17-5-3-4-6-18(17)13-25(24)31-26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJDTODGLSXKFRIW-HXIBTQJOSA-N
XLogP10.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.02
LogP ≤ 510.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176881060
2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
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CID 176881036
CID 176880876
CID 176880876
CID 165170264
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CID 164814840
CID 164814859
CID 164814859
CID 170659163
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CID 170658853
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Frequently Asked Questions

What is the IUPAC name of CID 176881118?
The IUPAC name of CID 176881118 (CID 176881118) is not available.
What is the SMILES notation for CID 176881118?
The canonical SMILES for CID 176881118 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)Sc2cc3ccccc3[c-]c2-5)c(C)n1.[Ir].
What is the InChIKey of CID 176881118?
The InChIKey is JDTODGLSXKFRIW-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H17N2S.C11H20O2.Ir/c1-15-11-22-19(16(2)30-15)7-8-20-21-9-10-29-28-24-12-17-5-3-4-6-18(17)13-25(24)31-26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176881118?
CID 176881118 has a molecular weight of 790.02 g/mol, XLogP of 10.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881118 is sourced from PubChem (CID 176881118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).