CID 164815323

C43H45IrN2O2- — CID 164815323

IUPAC—
SMILESCC1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-8-13-21-27(22)28-23(30)15-9-17-25(28)32(20-11-4-3-5-12-20)26-18-19-10-6-7-16-24(19)31-29(21)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLOEFRNIVIAIMFU-DZTQYQPZSA-N
MW814.06 g/mol
LogP11.66
Rot. Bonds8

About CID 164815323

CID 164815323 (PubChem CID 164815323) has the molecular formula C43H45IrN2O2- and a molecular weight of 814.06 g/mol.

Molecular Properties

Compound NameCID 164815323
PubChem CID164815323
Molecular FormulaC43H45IrN2O2-
Molecular Weight814.06 g/mol
Exact Mass814.31
IUPAC Name—
SMILESCC1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-8-13-21-27(22)28-23(30)15-9-17-25(28)32(20-11-4-3-5-12-20)26-18-19-10-6-7-16-24(19)31-29(21)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLOEFRNIVIAIMFU-DZTQYQPZSA-N
XLogP11.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.06
LogP ≤ 511.66
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 164748584
CID 164815303
CID 164815303
CID 164749115
CID 164749115
CID 164814287
CID 164814287
CID 164749089
CID 164749089
CID 165170297
CID 165170297
CID 164815306
CID 164815306
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CID 164748804
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CID 164814440

Frequently Asked Questions

What is the IUPAC name of CID 164815323?
The IUPAC name of CID 164815323 (CID 164815323) is not available.
What is the SMILES notation for CID 164815323?
The canonical SMILES for CID 164815323 is CC1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164815323?
The InChIKey is LOEFRNIVIAIMFU-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-8-13-21-27(22)28-23(30)15-9-17-25(28)32(20-11-4-3-5-12-20)26-18-19-10-6-7-16-24(19)31-29(21)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164815323?
CID 164815323 has a molecular weight of 814.06 g/mol, XLogP of 11.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815323 is sourced from PubChem (CID 164815323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).