CID 164749181

C39H48IrNO2- — CID 164749181

IUPAC—
SMILESCC(C)Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H24N.C13H24O2.Ir/c1-16(2)13-17-11-12-19-15-27-25-20-9-5-7-18-8-6-10-22(23(18)20)26(3,4)24(25)21(19)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-12,14-16H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZCGLJXQSXADBKX-DZTQYQPZSA-N
MW755.03 g/mol
LogP10.56
Rot. Bonds9

About CID 164749181

CID 164749181 (PubChem CID 164749181) has the molecular formula C39H48IrNO2- and a molecular weight of 755.03 g/mol.

Molecular Properties

Compound NameCID 164749181
PubChem CID164749181
Molecular FormulaC39H48IrNO2-
Molecular Weight755.03 g/mol
Exact Mass755.33
IUPAC Name—
SMILESCC(C)Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H24N.C13H24O2.Ir/c1-16(2)13-17-11-12-19-15-27-25-20-9-5-7-18-8-6-10-22(23(18)20)26(3,4)24(25)21(19)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-12,14-16H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZCGLJXQSXADBKX-DZTQYQPZSA-N
XLogP10.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.03
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

CID 164748808
CID 164748808
CID 164814440
CID 164814440
CID 164814429
CID 164814429
CID 164748584
CID 164748584
CID 164814304
CID 164814304
CID 164748454
CID 164748454
CID 164748457
CID 164748457
CID 164749115
CID 164749115
CID 165170297
CID 165170297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-8-(2-methylpropyl)-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl]-4,5,7-trimethylquinoline;iridium
CID 168815714
CID 164748804
CID 164748804
CID 164815126
CID 164815126

Frequently Asked Questions

What is the IUPAC name of CID 164749181?
The IUPAC name of CID 164749181 (CID 164749181) is not available.
What is the SMILES notation for CID 164749181?
The canonical SMILES for CID 164749181 is CC(C)Cc1ccc2cnc3c(c2c1)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164749181?
The InChIKey is ZCGLJXQSXADBKX-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H24N.C13H24O2.Ir/c1-16(2)13-17-11-12-19-15-27-25-20-9-5-7-18-8-6-10-22(23(18)20)26(3,4)24(25)21(19)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-12,14-16H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164749181?
CID 164749181 has a molecular weight of 755.03 g/mol, XLogP of 10.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749181 is sourced from PubChem (CID 164749181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).