CID 59358260

C33H22IrN3S- — CID 59358260

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.[Ir]
InChIInChI=1S/C33H22N3S.Ir/c1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;/h3-12,14-20H,2H2,1H3;/q-1;
InChIKeyUHFGBRPSVVDPBG-UHFFFAOYSA-N
MW684.84 g/mol
LogP8.96
Rot. Bonds3

About CID 59358260

CID 59358260 (PubChem CID 59358260) has the molecular formula C33H22IrN3S- and a molecular weight of 684.84 g/mol.

Molecular Properties

Compound NameCID 59358260
PubChem CID59358260
Molecular FormulaC33H22IrN3S-
Molecular Weight684.84 g/mol
Exact Mass685.12
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.[Ir]
InChIInChI=1S/C33H22N3S.Ir/c1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;/h3-12,14-20H,2H2,1H3;/q-1;
InChIKeyUHFGBRPSVVDPBG-UHFFFAOYSA-N
XLogP8.96
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59358260?
The IUPAC name of CID 59358260 (CID 59358260) is not available.
What is the SMILES notation for CID 59358260?
The canonical SMILES for CID 59358260 is CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4ccsc4c4ccnn54)c3)ccc21.[Ir].
What is the InChIKey of CID 59358260?
The InChIKey is UHFGBRPSVVDPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3S.Ir/c1-2-35-29-9-4-3-8-25(29)27-19-23(10-12-30(27)35)21-6-5-7-22(18-21)24-11-13-31-28(20-24)26-15-17-37-33(26)32-14-16-34-36(31)32;/h3-12,14-20H,2H2,1H3;/q-1;.
What are the key properties of CID 59358260?
CID 59358260 has a molecular weight of 684.84 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358260 is sourced from PubChem (CID 59358260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).