CID 140820154

C24H22IrNO- — CID 140820154

IUPAC—
SMILESO=C1C2(CCCC2)c2cnc3c(ccc4ccc[c-]c43)c2C12CCCC2.[Ir]
InChIInChI=1S/C24H22NO.Ir/c26-22-23(11-3-4-12-23)19-15-25-21-17-8-2-1-7-16(17)9-10-18(21)20(19)24(22)13-5-6-14-24;/h1-2,7,9-10,15H,3-6,11-14H2;/q-1;
InChIKeyYIHSRSVUYULUSF-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.39
Rot. Bonds

About CID 140820154

CID 140820154 (PubChem CID 140820154) has the molecular formula C24H22IrNO- and a molecular weight of 532.66 g/mol.

Molecular Properties

Compound NameCID 140820154
PubChem CID140820154
Molecular FormulaC24H22IrNO-
Molecular Weight532.66 g/mol
Exact Mass533.13
IUPAC Name—
SMILESO=C1C2(CCCC2)c2cnc3c(ccc4ccc[c-]c43)c2C12CCCC2.[Ir]
InChIInChI=1S/C24H22NO.Ir/c26-22-23(11-3-4-12-23)19-15-25-21-17-8-2-1-7-16(17)9-10-18(21)20(19)24(22)13-5-6-14-24;/h1-2,7,9-10,15H,3-6,11-14H2;/q-1;
InChIKeyYIHSRSVUYULUSF-UHFFFAOYSA-N
XLogP5.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140820154?
The IUPAC name of CID 140820154 (CID 140820154) is not available.
What is the SMILES notation for CID 140820154?
The canonical SMILES for CID 140820154 is O=C1C2(CCCC2)c2cnc3c(ccc4ccc[c-]c43)c2C12CCCC2.[Ir].
What is the InChIKey of CID 140820154?
The InChIKey is YIHSRSVUYULUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22NO.Ir/c26-22-23(11-3-4-12-23)19-15-25-21-17-8-2-1-7-16(17)9-10-18(21)20(19)24(22)13-5-6-14-24;/h1-2,7,9-10,15H,3-6,11-14H2;/q-1;.
What are the key properties of CID 140820154?
CID 140820154 has a molecular weight of 532.66 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140820154 is sourced from PubChem (CID 140820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).