CID 164814429

C41H48IrNO3- — CID 164814429

IUPAC—
SMILESCC(C)(C)c1ccc2cnc3c(c2c1)C(C)(C)c1cccc2oc4cc[c-]c-3c4c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H24NO.C13H24O2.Ir/c1-27(2,3)17-13-12-16-15-29-26-18-8-6-10-21-23(18)24-20(9-7-11-22(24)30-21)28(4,5)25(26)19(16)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYPJNMAWCISDEPR-DZTQYQPZSA-N
MW795.06 g/mol
LogP11.41
Rot. Bonds7

About CID 164814429

CID 164814429 (PubChem CID 164814429) has the molecular formula C41H48IrNO3- and a molecular weight of 795.06 g/mol.

Molecular Properties

Compound NameCID 164814429
PubChem CID164814429
Molecular FormulaC41H48IrNO3-
Molecular Weight795.06 g/mol
Exact Mass795.33
IUPAC Name—
SMILESCC(C)(C)c1ccc2cnc3c(c2c1)C(C)(C)c1cccc2oc4cc[c-]c-3c4c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H24NO.C13H24O2.Ir/c1-27(2,3)17-13-12-16-15-29-26-18-8-6-10-21-23(18)24-20(9-7-11-22(24)30-21)28(4,5)25(26)19(16)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYPJNMAWCISDEPR-DZTQYQPZSA-N
XLogP11.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 511.41
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 164814440
CID 164814440
CID 164748808
CID 164748808
CID 164749181
CID 164749181
CID 164814304
CID 164814304
CID 164815126
CID 164815126
CID 164748584
CID 164748584
CID 164748454
CID 164748454
CID 165170297
CID 165170297
CID 164749115
CID 164749115
CID 164815424
CID 164815424
CID 164748457
CID 164748457
CID 164749089
CID 164749089

Frequently Asked Questions

What is the IUPAC name of CID 164814429?
The IUPAC name of CID 164814429 (CID 164814429) is not available.
What is the SMILES notation for CID 164814429?
The canonical SMILES for CID 164814429 is CC(C)(C)c1ccc2cnc3c(c2c1)C(C)(C)c1cccc2oc4cc[c-]c-3c4c12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164814429?
The InChIKey is YPJNMAWCISDEPR-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H24NO.C13H24O2.Ir/c1-27(2,3)17-13-12-16-15-29-26-18-8-6-10-21-23(18)24-20(9-7-11-22(24)30-21)28(4,5)25(26)19(16)14-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-7,9-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814429?
CID 164814429 has a molecular weight of 795.06 g/mol, XLogP of 11.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814429 is sourced from PubChem (CID 164814429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).