CID 166030339

C47H61IrN2O2- — CID 166030339

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C)cc(c43)n3c4cc(CC(C)(C)C)ccc4c(c1)c23.[Ir]
InChIInChI=1S/C32H33N2.C15H28O2.Ir/c1-19-12-24-23-9-8-20(17-31(2,3)4)15-26(23)34-27-16-21(18-32(5,6)7)14-22-10-11-33-29(28(22)27)25(13-19)30(24)34;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-12,14-16H,17-18H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAKSYSDYTOLTPHQ-SWPBDETKSA-N
MW878.23 g/mol
LogP13.32
Rot. Bonds9

About CID 166030339

CID 166030339 (PubChem CID 166030339) has the molecular formula C47H61IrN2O2- and a molecular weight of 878.23 g/mol.

Molecular Properties

Compound NameCID 166030339
PubChem CID166030339
Molecular FormulaC47H61IrN2O2-
Molecular Weight878.23 g/mol
Exact Mass878.44
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C)cc(c43)n3c4cc(CC(C)(C)C)ccc4c(c1)c23.[Ir]
InChIInChI=1S/C32H33N2.C15H28O2.Ir/c1-19-12-24-23-9-8-20(17-31(2,3)4)15-26(23)34-27-16-21(18-32(5,6)7)14-22-10-11-33-29(28(22)27)25(13-19)30(24)34;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-12,14-16H,17-18H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAKSYSDYTOLTPHQ-SWPBDETKSA-N
XLogP13.32
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.23
LogP ≤ 513.32
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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Frequently Asked Questions

What is the IUPAC name of CID 166030339?
The IUPAC name of CID 166030339 (CID 166030339) is not available.
What is the SMILES notation for CID 166030339?
The canonical SMILES for CID 166030339 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C)cc(c43)n3c4cc(CC(C)(C)C)ccc4c(c1)c23.[Ir].
What is the InChIKey of CID 166030339?
The InChIKey is AKSYSDYTOLTPHQ-SWPBDETKSA-N. The full InChI is InChI=1S/C32H33N2.C15H28O2.Ir/c1-19-12-24-23-9-8-20(17-31(2,3)4)15-26(23)34-27-16-21(18-32(5,6)7)14-22-10-11-33-29(28(22)27)25(13-19)30(24)34;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-12,14-16H,17-18H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 166030339?
CID 166030339 has a molecular weight of 878.23 g/mol, XLogP of 13.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166030339 is sourced from PubChem (CID 166030339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).