CID 164815161

C38H48IrNO3- — CID 164815161

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c(c1)C(C)(C)c1ccc(C(C)C)c3oc4c(C)cnc-2c4c13.[Ir]
InChIInChI=1S/C25H24NO.C13H24O2.Ir/c1-13(2)16-9-10-18-20-21-22(26-12-15(4)23(21)27-24(16)20)17-8-7-14(3)11-19(17)25(18,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7,9-13H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCAPWSCMXZPYTDM-DZTQYQPZSA-N
MW759.02 g/mol
LogP10.70
Rot. Bonds8

About CID 164815161

CID 164815161 (PubChem CID 164815161) has the molecular formula C38H48IrNO3- and a molecular weight of 759.02 g/mol.

Molecular Properties

Compound NameCID 164815161
PubChem CID164815161
Molecular FormulaC38H48IrNO3-
Molecular Weight759.02 g/mol
Exact Mass759.33
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c(c1)C(C)(C)c1ccc(C(C)C)c3oc4c(C)cnc-2c4c13.[Ir]
InChIInChI=1S/C25H24NO.C13H24O2.Ir/c1-13(2)16-9-10-18-20-21-22(26-12-15(4)23(21)27-24(16)20)17-8-7-14(3)11-19(17)25(18,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7,9-13H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCAPWSCMXZPYTDM-DZTQYQPZSA-N
XLogP10.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 510.70
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'}

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Related Compounds

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CID 164814851
CID 164814953
CID 164814953
CID 164814896
CID 164814896
CID 164815306
CID 164815306
CID 164814304
CID 164814304
CID 164815506
CID 164815506
CID 164814440
CID 164814440
CID 164748808
CID 164748808
CID 164748454
CID 164748454
CID 165170297
CID 165170297
CID 164814429
CID 164814429
CID 176881043
CID 176881043

Frequently Asked Questions

What is the IUPAC name of CID 164815161?
The IUPAC name of CID 164815161 (CID 164815161) is not available.
What is the SMILES notation for CID 164815161?
The canonical SMILES for CID 164815161 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c(c1)C(C)(C)c1ccc(C(C)C)c3oc4c(C)cnc-2c4c13.[Ir].
What is the InChIKey of CID 164815161?
The InChIKey is CAPWSCMXZPYTDM-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H24NO.C13H24O2.Ir/c1-13(2)16-9-10-18-20-21-22(26-12-15(4)23(21)27-24(16)20)17-8-7-14(3)11-19(17)25(18,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7,9-13H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815161?
CID 164815161 has a molecular weight of 759.02 g/mol, XLogP of 10.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815161 is sourced from PubChem (CID 164815161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).