CID 153428170

C28H18F6IrN8-2 — CID 153428170

IUPAC—
SMILESCc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C13H11F3N5.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;
InChIKeyOCTHCKSWPGFDIK-UHFFFAOYSA-N
MW772.71 g/mol
LogP6.48
Rot. Bonds1

About CID 153428170

CID 153428170 (PubChem CID 153428170) has the molecular formula C28H18F6IrN8-2 and a molecular weight of 772.71 g/mol.

Molecular Properties

Compound NameCID 153428170
PubChem CID153428170
Molecular FormulaC28H18F6IrN8-2
Molecular Weight772.71 g/mol
Exact Mass773.12
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C13H11F3N5.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;
InChIKeyOCTHCKSWPGFDIK-UHFFFAOYSA-N
XLogP6.48
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.71
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153428170?
The IUPAC name of CID 153428170 (CID 153428170) is not available.
What is the SMILES notation for CID 153428170?
The canonical SMILES for CID 153428170 is Cc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir].
What is the InChIKey of CID 153428170?
The InChIKey is OCTHCKSWPGFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N3.C13H11F3N5.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;.
What are the key properties of CID 153428170?
CID 153428170 has a molecular weight of 772.71 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428170 is sourced from PubChem (CID 153428170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).