CID 162474423

C35H38IrNO2- — CID 162474423

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1c[c-]c2c(c1)-c1ccccc1-c1cccc3ccnc-2c13.[Ir]
InChIInChI=1S/C24H18N.C11H20O2.Ir/c1-15(2)17-10-11-21-22(14-17)19-8-4-3-7-18(19)20-9-5-6-16-12-13-25-24(21)23(16)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-15H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyHCUYEOBXKBVKCV-YAJOTRLJSA-N
MW696.91 g/mol
LogP9.56
Rot. Bonds6

About CID 162474423

CID 162474423 (PubChem CID 162474423) has the molecular formula C35H38IrNO2- and a molecular weight of 696.91 g/mol.

Molecular Properties

Compound NameCID 162474423
PubChem CID162474423
Molecular FormulaC35H38IrNO2-
Molecular Weight696.91 g/mol
Exact Mass697.25
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1c[c-]c2c(c1)-c1ccccc1-c1cccc3ccnc-2c13.[Ir]
InChIInChI=1S/C24H18N.C11H20O2.Ir/c1-15(2)17-10-11-21-22(14-17)19-8-4-3-7-18(19)20-9-5-6-16-12-13-25-24(21)23(16)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-15H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyHCUYEOBXKBVKCV-YAJOTRLJSA-N
XLogP9.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of CID 162474423?
The IUPAC name of CID 162474423 (CID 162474423) is not available.
What is the SMILES notation for CID 162474423?
The canonical SMILES for CID 162474423 is CC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1c[c-]c2c(c1)-c1ccccc1-c1cccc3ccnc-2c13.[Ir].
What is the InChIKey of CID 162474423?
The InChIKey is HCUYEOBXKBVKCV-YAJOTRLJSA-N. The full InChI is InChI=1S/C24H18N.C11H20O2.Ir/c1-15(2)17-10-11-21-22(14-17)19-8-4-3-7-18(19)20-9-5-6-16-12-13-25-24(21)23(16)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-15H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474423?
CID 162474423 has a molecular weight of 696.91 g/mol, XLogP of 9.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474423 is sourced from PubChem (CID 162474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).