CID 164814896

C43H52IrNO3- — CID 164814896

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3[c-]c1-2.[Ir]
InChIInChI=1S/C30H28NO.C13H24O2.Ir/c1-17-16-31-26-21-13-18-9-7-8-10-19(18)14-23(21)30(5,6)22-12-11-20(15-29(2,3)4)28-24(22)25(26)27(17)32-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14,16H,15H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCSTIAKHGXXOWMX-DZTQYQPZSA-N
MW823.11 g/mol
LogP12.01
Rot. Bonds8

About CID 164814896

CID 164814896 (PubChem CID 164814896) has the molecular formula C43H52IrNO3- and a molecular weight of 823.11 g/mol.

Molecular Properties

Compound NameCID 164814896
PubChem CID164814896
Molecular FormulaC43H52IrNO3-
Molecular Weight823.11 g/mol
Exact Mass823.36
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3[c-]c1-2.[Ir]
InChIInChI=1S/C30H28NO.C13H24O2.Ir/c1-17-16-31-26-21-13-18-9-7-8-10-19(18)14-23(21)30(5,6)22-12-11-20(15-29(2,3)4)28-24(22)25(26)27(17)32-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14,16H,15H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCSTIAKHGXXOWMX-DZTQYQPZSA-N
XLogP12.01
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.11
LogP ≤ 512.01
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

CID 164815161
CID 164815161
CID 164814576
CID 164814576
CID 164815506
CID 164815506
CID 164815306
CID 164815306
CID 176881043
CID 176881043
CID 164814851
CID 164814851
CID 164814304
CID 164814304
CID 164748402
CID 164748402
CID 164748406
CID 164748406
20-(2,2-dimethylpropyl)-2,11,16,16-tetramethyl-24-oxa-4-azahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1(23),2,4,6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814572
CID 166496800
CID 166496800
CID 177073408
CID 177073408

Frequently Asked Questions

What is the IUPAC name of CID 164814896?
The IUPAC name of CID 164814896 (CID 164814896) is not available.
What is the SMILES notation for CID 164814896?
The canonical SMILES for CID 164814896 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c1oc1c(CC(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3[c-]c1-2.[Ir].
What is the InChIKey of CID 164814896?
The InChIKey is CSTIAKHGXXOWMX-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28NO.C13H24O2.Ir/c1-17-16-31-26-21-13-18-9-7-8-10-19(18)14-23(21)30(5,6)22-12-11-20(15-29(2,3)4)28-24(22)25(26)27(17)32-28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14,16H,15H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814896?
CID 164814896 has a molecular weight of 823.11 g/mol, XLogP of 12.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814896 is sourced from PubChem (CID 164814896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).