CID 59358661

C30H15F3IrN3S2- — CID 59358661

IUPAC—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir]
InChIInChI=1S/C30H15F3N3S2.Ir/c31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;/h1-10,12-16H;/q-1;
InChIKeyYIPHDCXMJFPMIQ-UHFFFAOYSA-N
MW730.82 g/mol
LogP9.48
Rot. Bonds2

About CID 59358661

CID 59358661 (PubChem CID 59358661) has the molecular formula C30H15F3IrN3S2- and a molecular weight of 730.82 g/mol.

Molecular Properties

Compound NameCID 59358661
PubChem CID59358661
Molecular FormulaC30H15F3IrN3S2-
Molecular Weight730.82 g/mol
Exact Mass731.03
IUPAC Name—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir]
InChIInChI=1S/C30H15F3N3S2.Ir/c31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;/h1-10,12-16H;/q-1;
InChIKeyYIPHDCXMJFPMIQ-UHFFFAOYSA-N
XLogP9.48
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358661?
The IUPAC name of CID 59358661 (CID 59358661) is not available.
What is the SMILES notation for CID 59358661?
The canonical SMILES for CID 59358661 is FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].
What is the InChIKey of CID 59358661?
The InChIKey is YIPHDCXMJFPMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F3N3S2.Ir/c31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;/h1-10,12-16H;/q-1;.
What are the key properties of CID 59358661?
CID 59358661 has a molecular weight of 730.82 g/mol, XLogP of 9.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358661 is sourced from PubChem (CID 59358661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).