CID 176881060

C42H43IrN2O3- — CID 176881060

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1nc(CC(C)C)cc2c1ccc1c3ccnc4c3c(cc21)Oc1cc2ccccc2[c-]c1-4.[Ir]
InChIInChI=1S/C31H23N2O.C11H20O2.Ir/c1-17(2)12-21-15-25-22(18(3)33-21)8-9-23-24-10-11-32-31-27-13-19-6-4-5-7-20(19)14-28(27)34-29(30(24)31)16-26(23)25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-11,14-17H,12H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXXRAFGUSVJZQQ-HXIBTQJOSA-N
MW816.03 g/mol
LogP11.26
Rot. Bonds3

About CID 176881060

CID 176881060 (PubChem CID 176881060) has the molecular formula C42H43IrN2O3- and a molecular weight of 816.03 g/mol.

Molecular Properties

Compound NameCID 176881060
PubChem CID176881060
Molecular FormulaC42H43IrN2O3-
Molecular Weight816.03 g/mol
Exact Mass816.29
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1nc(CC(C)C)cc2c1ccc1c3ccnc4c3c(cc21)Oc1cc2ccccc2[c-]c1-4.[Ir]
InChIInChI=1S/C31H23N2O.C11H20O2.Ir/c1-17(2)12-21-15-25-22(18(3)33-21)8-9-23-24-10-11-32-31-27-13-19-6-4-5-7-20(19)14-28(27)34-29(30(24)31)16-26(23)25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-11,14-17H,12H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXXRAFGUSVJZQQ-HXIBTQJOSA-N
XLogP11.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 511.26
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 176880876
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CID 168852667
CID 170658484
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Frequently Asked Questions

What is the IUPAC name of CID 176881060?
The IUPAC name of CID 176881060 (CID 176881060) is not available.
What is the SMILES notation for CID 176881060?
The canonical SMILES for CID 176881060 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1nc(CC(C)C)cc2c1ccc1c3ccnc4c3c(cc21)Oc1cc2ccccc2[c-]c1-4.[Ir].
What is the InChIKey of CID 176881060?
The InChIKey is CXXRAFGUSVJZQQ-HXIBTQJOSA-N. The full InChI is InChI=1S/C31H23N2O.C11H20O2.Ir/c1-17(2)12-21-15-25-22(18(3)33-21)8-9-23-24-10-11-32-31-27-13-19-6-4-5-7-20(19)14-28(27)34-29(30(24)31)16-26(23)25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-11,14-17H,12H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176881060?
CID 176881060 has a molecular weight of 816.03 g/mol, XLogP of 11.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881060 is sourced from PubChem (CID 176881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).