CID 167413505

C29H26F5IrN10-5 — CID 167413505

IUPAC—
SMILESCC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.[Ir]
InChIInChI=1S/C16H14F2N4.C13H12F3N6.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h4,6-9H,1-3H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyDHDYGIDBMYAGMN-UHFFFAOYSA-N
MW801.80 g/mol
LogP5.44
Rot. Bonds5

About CID 167413505

CID 167413505 (PubChem CID 167413505) has the molecular formula C29H26F5IrN10-5 and a molecular weight of 801.80 g/mol.

Molecular Properties

Compound NameCID 167413505
PubChem CID167413505
Molecular FormulaC29H26F5IrN10-5
Molecular Weight801.80 g/mol
Exact Mass802.19
IUPAC Name—
SMILESCC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.[Ir]
InChIInChI=1S/C16H14F2N4.C13H12F3N6.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h4,6-9H,1-3H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyDHDYGIDBMYAGMN-UHFFFAOYSA-N
XLogP5.44
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.80
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 167413505?
The IUPAC name of CID 167413505 (CID 167413505) is not available.
What is the SMILES notation for CID 167413505?
The canonical SMILES for CID 167413505 is CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.[Ir].
What is the InChIKey of CID 167413505?
The InChIKey is DHDYGIDBMYAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4.C13H12F3N6.Ir/c1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h4,6-9H,1-3H3;3-4,6-9H,1-2H3;/q-2;-3;.
What are the key properties of CID 167413505?
CID 167413505 has a molecular weight of 801.80 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167413505 is sourced from PubChem (CID 167413505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).