CID 140687825

C23H21BrIrN3- — CID 140687825

IUPAC—
SMILESCC(C)(C)c1nc2c(Br)cc[c-]c2c2nc3cc4c(cc3n12)C1CCC4C1.[Ir]
InChIInChI=1S/C23H21BrN3.Ir/c1-23(2,3)22-26-20-14(5-4-6-17(20)24)21-25-18-10-15-12-7-8-13(9-12)16(15)11-19(18)27(21)22;/h4,6,10-13H,7-9H2,1-3H3;/q-1;
InChIKeyGMYJOISLSFMRDE-UHFFFAOYSA-N
MW611.56 g/mol
LogP6.26
Rot. Bonds

About CID 140687825

CID 140687825 (PubChem CID 140687825) has the molecular formula C23H21BrIrN3- and a molecular weight of 611.56 g/mol.

Molecular Properties

Compound NameCID 140687825
PubChem CID140687825
Molecular FormulaC23H21BrIrN3-
Molecular Weight611.56 g/mol
Exact Mass611.06
IUPAC Name—
SMILESCC(C)(C)c1nc2c(Br)cc[c-]c2c2nc3cc4c(cc3n12)C1CCC4C1.[Ir]
InChIInChI=1S/C23H21BrN3.Ir/c1-23(2,3)22-26-20-14(5-4-6-17(20)24)21-25-18-10-15-12-7-8-13(9-12)16(15)11-19(18)27(21)22;/h4,6,10-13H,7-9H2,1-3H3;/q-1;
InChIKeyGMYJOISLSFMRDE-UHFFFAOYSA-N
XLogP6.26
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 140687825?
The IUPAC name of CID 140687825 (CID 140687825) is not available.
What is the SMILES notation for CID 140687825?
The canonical SMILES for CID 140687825 is CC(C)(C)c1nc2c(Br)cc[c-]c2c2nc3cc4c(cc3n12)C1CCC4C1.[Ir].
What is the InChIKey of CID 140687825?
The InChIKey is GMYJOISLSFMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN3.Ir/c1-23(2,3)22-26-20-14(5-4-6-17(20)24)21-25-18-10-15-12-7-8-13(9-12)16(15)11-19(18)27(21)22;/h4,6,10-13H,7-9H2,1-3H3;/q-1;.
What are the key properties of CID 140687825?
CID 140687825 has a molecular weight of 611.56 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687825 is sourced from PubChem (CID 140687825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).