CID 164815230

C40H39IrN2O3- — CID 164815230

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1cc2ccccc2c2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1
InChIInChI=1S/C27H15N2O.C13H24O2.Ir/c1-2-8-18(9-3-1)29-21-11-6-12-22-24(21)25-23(30-22)15-16-28-26(25)20-14-13-17-7-4-5-10-19(17)27(20)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,15-16H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXCWOZFATYUBVBO-DZTQYQPZSA-N
MW787.98 g/mol
LogP10.90
Rot. Bonds8

About CID 164815230

CID 164815230 (PubChem CID 164815230) has the molecular formula C40H39IrN2O3- and a molecular weight of 787.98 g/mol.

Molecular Properties

Compound NameCID 164815230
PubChem CID164815230
Molecular FormulaC40H39IrN2O3-
Molecular Weight787.98 g/mol
Exact Mass788.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1cc2ccccc2c2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1
InChIInChI=1S/C27H15N2O.C13H24O2.Ir/c1-2-8-18(9-3-1)29-21-11-6-12-22-24(21)25-23(30-22)15-16-28-26(25)20-14-13-17-7-4-5-10-19(17)27(20)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,15-16H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXCWOZFATYUBVBO-DZTQYQPZSA-N
XLogP10.90
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.98
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 164815053
CID 164815126
CID 164815126
CID 164814440
CID 164814440
CID 164748949
CID 164748949
CID 177109288
CID 177109288
CID 177119934
CID 177119934
CID 164814807
CID 164814807
CID 168721141
CID 168721141
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CID 177095973

Frequently Asked Questions

What is the IUPAC name of CID 164815230?
The IUPAC name of CID 164815230 (CID 164815230) is not available.
What is the SMILES notation for CID 164815230?
The canonical SMILES for CID 164815230 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1cc2ccccc2c2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1.
What is the InChIKey of CID 164815230?
The InChIKey is XCWOZFATYUBVBO-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H15N2O.C13H24O2.Ir/c1-2-8-18(9-3-1)29-21-11-6-12-22-24(21)25-23(30-22)15-16-28-26(25)20-14-13-17-7-4-5-10-19(17)27(20)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-13,15-16H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815230?
CID 164815230 has a molecular weight of 787.98 g/mol, XLogP of 10.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815230 is sourced from PubChem (CID 164815230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).