CID 140823251

C25H24IrN- — CID 140823251

IUPAC—
SMILESCc1cccc(C)c1-c1ccnc(-c2[c-]cc3c(c2)C2CCC3CC2)c1.[Ir]
InChIInChI=1S/C25H24N.Ir/c1-16-4-3-5-17(2)25(16)21-12-13-26-24(15-21)20-10-11-22-18-6-8-19(9-7-18)23(22)14-20;/h3-5,11-15,18-19H,6-9H2,1-2H3;/q-1;
InChIKeyLEGDUFDVJOUPAN-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.58
Rot. Bonds2

About CID 140823251

CID 140823251 (PubChem CID 140823251) has the molecular formula C25H24IrN- and a molecular weight of 530.69 g/mol.

Molecular Properties

Compound NameCID 140823251
PubChem CID140823251
Molecular FormulaC25H24IrN-
Molecular Weight530.69 g/mol
Exact Mass531.15
IUPAC Name—
SMILESCc1cccc(C)c1-c1ccnc(-c2[c-]cc3c(c2)C2CCC3CC2)c1.[Ir]
InChIInChI=1S/C25H24N.Ir/c1-16-4-3-5-17(2)25(16)21-12-13-26-24(15-21)20-10-11-22-18-6-8-19(9-7-18)23(22)14-20;/h3-5,11-15,18-19H,6-9H2,1-2H3;/q-1;
InChIKeyLEGDUFDVJOUPAN-UHFFFAOYSA-N
XLogP6.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140823251?
The IUPAC name of CID 140823251 (CID 140823251) is not available.
What is the SMILES notation for CID 140823251?
The canonical SMILES for CID 140823251 is Cc1cccc(C)c1-c1ccnc(-c2[c-]cc3c(c2)C2CCC3CC2)c1.[Ir].
What is the InChIKey of CID 140823251?
The InChIKey is LEGDUFDVJOUPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N.Ir/c1-16-4-3-5-17(2)25(16)21-12-13-26-24(15-21)20-10-11-22-18-6-8-19(9-7-18)23(22)14-20;/h3-5,11-15,18-19H,6-9H2,1-2H3;/q-1;.
What are the key properties of CID 140823251?
CID 140823251 has a molecular weight of 530.69 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140823251 is sourced from PubChem (CID 140823251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).