CID 164748584

C39H48IrNO2- — CID 164748584

IUPAC—
SMILESCC(C)(C)c1cccc2nc3c(cc12)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H24N.C13H24O2.Ir/c1-25(2,3)19-12-8-14-22-18(19)15-21-24(27-22)17-11-6-9-16-10-7-13-20(23(16)17)26(21,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZCMAIORDNOITJE-DZTQYQPZSA-N
MW755.03 g/mol
LogP10.66
Rot. Bonds7

About CID 164748584

CID 164748584 (PubChem CID 164748584) has the molecular formula C39H48IrNO2- and a molecular weight of 755.03 g/mol.

Molecular Properties

Compound NameCID 164748584
PubChem CID164748584
Molecular FormulaC39H48IrNO2-
Molecular Weight755.03 g/mol
Exact Mass755.33
IUPAC Name—
SMILESCC(C)(C)c1cccc2nc3c(cc12)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H24N.C13H24O2.Ir/c1-25(2,3)19-12-8-14-22-18(19)15-21-24(27-22)17-11-6-9-16-10-7-13-20(23(16)17)26(21,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZCMAIORDNOITJE-DZTQYQPZSA-N
XLogP10.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.03
LogP ≤ 510.66
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 164748457
CID 164748457
CID 164749115
CID 164749115
CID 164814807
CID 164814807
CID 164815306
CID 164815306
CID 164748808
CID 164748808
CID 164749181
CID 164749181
CID 164749089
CID 164749089
CID 164815323
CID 164815323
CID 164748968
CID 164748968
CID 164748292
CID 164748292
CID 164814429
CID 164814429
CID 165170297
CID 165170297

Frequently Asked Questions

What is the IUPAC name of CID 164748584?
The IUPAC name of CID 164748584 (CID 164748584) is not available.
What is the SMILES notation for CID 164748584?
The canonical SMILES for CID 164748584 is CC(C)(C)c1cccc2nc3c(cc12)C(C)(C)c1cccc2cc[c-]c-3c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748584?
The InChIKey is ZCMAIORDNOITJE-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H24N.C13H24O2.Ir/c1-25(2,3)19-12-8-14-22-18(19)15-21-24(27-22)17-11-6-9-16-10-7-13-20(23(16)17)26(21,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748584?
CID 164748584 has a molecular weight of 755.03 g/mol, XLogP of 10.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748584 is sourced from PubChem (CID 164748584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).