CID 59358754

C35H22IrN5S- — CID 59358754

IUPAC—
SMILESCc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.[Ir]
InChIInChI=1S/C35H22N5S.Ir/c1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;/h2-14,16-21H,1H3;/q-1;
InChIKeyWMGLRIZTKZJZPP-UHFFFAOYSA-N
MW736.88 g/mol
LogP8.76
Rot. Bonds3

About CID 59358754

CID 59358754 (PubChem CID 59358754) has the molecular formula C35H22IrN5S- and a molecular weight of 736.88 g/mol.

Molecular Properties

Compound NameCID 59358754
PubChem CID59358754
Molecular FormulaC35H22IrN5S-
Molecular Weight736.88 g/mol
Exact Mass737.12
IUPAC Name—
SMILESCc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.[Ir]
InChIInChI=1S/C35H22N5S.Ir/c1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;/h2-14,16-21H,1H3;/q-1;
InChIKeyWMGLRIZTKZJZPP-UHFFFAOYSA-N
XLogP8.76
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 59358754?
The IUPAC name of CID 59358754 (CID 59358754) is not available.
What is the SMILES notation for CID 59358754?
The canonical SMILES for CID 59358754 is Cc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.[Ir].
What is the InChIKey of CID 59358754?
The InChIKey is WMGLRIZTKZJZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N5S.Ir/c1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;/h2-14,16-21H,1H3;/q-1;.
What are the key properties of CID 59358754?
CID 59358754 has a molecular weight of 736.88 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358754 is sourced from PubChem (CID 59358754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).