CID 162485878

C41H42IrNO2S- — CID 162485878

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1ccc2c(-c3[c-]cc4c(c3)-c3ccccc3-c3ccccc3S4)nccc2c1.[Ir]
InChIInChI=1S/C30H22NS.C11H20O2.Ir/c1-19(2)20-11-13-23-21(17-20)15-16-31-30(23)22-12-14-29-27(18-22)25-8-4-3-7-24(25)26-9-5-6-10-28(26)32-29;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-11,13-19H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeySKOQVUFNPXZBIW-YAJOTRLJSA-N
MW805.08 g/mol
LogP11.71
Rot. Bonds7

About CID 162485878

CID 162485878 (PubChem CID 162485878) has the molecular formula C41H42IrNO2S- and a molecular weight of 805.08 g/mol.

Molecular Properties

Compound NameCID 162485878
PubChem CID162485878
Molecular FormulaC41H42IrNO2S-
Molecular Weight805.08 g/mol
Exact Mass805.26
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1ccc2c(-c3[c-]cc4c(c3)-c3ccccc3-c3ccccc3S4)nccc2c1.[Ir]
InChIInChI=1S/C30H22NS.C11H20O2.Ir/c1-19(2)20-11-13-23-21(17-20)15-16-31-30(23)22-12-14-29-27(18-22)25-8-4-3-7-24(25)26-9-5-6-10-28(26)32-29;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-11,13-19H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeySKOQVUFNPXZBIW-YAJOTRLJSA-N
XLogP11.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.08
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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Frequently Asked Questions

What is the IUPAC name of CID 162485878?
The IUPAC name of CID 162485878 (CID 162485878) is not available.
What is the SMILES notation for CID 162485878?
The canonical SMILES for CID 162485878 is CC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)c1ccc2c(-c3[c-]cc4c(c3)-c3ccccc3-c3ccccc3S4)nccc2c1.[Ir].
What is the InChIKey of CID 162485878?
The InChIKey is SKOQVUFNPXZBIW-YAJOTRLJSA-N. The full InChI is InChI=1S/C30H22NS.C11H20O2.Ir/c1-19(2)20-11-13-23-21(17-20)15-16-31-30(23)22-12-14-29-27(18-22)25-8-4-3-7-24(25)26-9-5-6-10-28(26)32-29;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-11,13-19H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162485878?
CID 162485878 has a molecular weight of 805.08 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 162485878 is sourced from PubChem (CID 162485878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).