CID 164815306

C42H50IrNO3- — CID 164815306

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-16-11-12-18-23-24-19(13-14-20(28(2,3)4)27(24)31-26(16)23)29(5,6)21-15-17-9-7-8-10-22(17)30-25(18)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13-15H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBAXGAOXWFONZNJ-DZTQYQPZSA-N
MW809.08 g/mol
LogP11.71
Rot. Bonds7

About CID 164815306

CID 164815306 (PubChem CID 164815306) has the molecular formula C42H50IrNO3- and a molecular weight of 809.08 g/mol.

Molecular Properties

Compound NameCID 164815306
PubChem CID164815306
Molecular FormulaC42H50IrNO3-
Molecular Weight809.08 g/mol
Exact Mass809.34
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-16-11-12-18-23-24-19(13-14-20(28(2,3)4)27(24)31-26(16)23)29(5,6)21-15-17-9-7-8-10-22(17)30-25(18)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13-15H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBAXGAOXWFONZNJ-DZTQYQPZSA-N
XLogP11.71
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 511.71
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 164814304
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CID 164814953
CID 164814953
CID 164748584
CID 164748584
CID 164748457
CID 164748457
CID 164814807
CID 164814807
CID 164749089
CID 164749089
CID 164814896
CID 164814896
CID 164815506
CID 164815506
CID 164815161
CID 164815161
CID 164815323
CID 164815323
CID 164749115
CID 164749115

Frequently Asked Questions

What is the IUPAC name of CID 164815306?
The IUPAC name of CID 164815306 (CID 164815306) is not available.
What is the SMILES notation for CID 164815306?
The canonical SMILES for CID 164815306 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir].
What is the InChIKey of CID 164815306?
The InChIKey is BAXGAOXWFONZNJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H26NO.C13H24O2.Ir/c1-16-11-12-18-23-24-19(13-14-20(28(2,3)4)27(24)31-26(16)23)29(5,6)21-15-17-9-7-8-10-22(17)30-25(18)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13-15H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815306?
CID 164815306 has a molecular weight of 809.08 g/mol, XLogP of 11.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815306 is sourced from PubChem (CID 164815306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).