CID 59358643

C29H16F6IrN3S- — CID 59358643

IUPAC—
SMILESCc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.[Ir]
InChIInChI=1S/C29H16F6N3S.Ir/c1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;/h2-12,14-15H,1H3;/q-1;
InChIKeyPKKGWFNIJAWIDD-UHFFFAOYSA-N
MW744.74 g/mol
LogP8.78
Rot. Bonds2

About CID 59358643

CID 59358643 (PubChem CID 59358643) has the molecular formula C29H16F6IrN3S- and a molecular weight of 744.74 g/mol.

Molecular Properties

Compound NameCID 59358643
PubChem CID59358643
Molecular FormulaC29H16F6IrN3S-
Molecular Weight744.74 g/mol
Exact Mass745.06
IUPAC Name—
SMILESCc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.[Ir]
InChIInChI=1S/C29H16F6N3S.Ir/c1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;/h2-12,14-15H,1H3;/q-1;
InChIKeyPKKGWFNIJAWIDD-UHFFFAOYSA-N
XLogP8.78
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.74
LogP ≤ 58.78
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 59358643?
The IUPAC name of CID 59358643 (CID 59358643) is not available.
What is the SMILES notation for CID 59358643?
The canonical SMILES for CID 59358643 is Cc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.[Ir].
What is the InChIKey of CID 59358643?
The InChIKey is PKKGWFNIJAWIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N3S.Ir/c1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;/h2-12,14-15H,1H3;/q-1;.
What are the key properties of CID 59358643?
CID 59358643 has a molecular weight of 744.74 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358643 is sourced from PubChem (CID 59358643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).