CID 172908050

C27H24CuF6N7O6S2-3 — CID 172908050

IUPAC—
SMILESCN1c2[c-]c(ccc2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu]
InChIInChI=1S/C25H24N7.2CHF3O3S.Cu/c1-29-18-9-5-10-19(17-18)30(2)21-12-7-14-23(27-21)32(4)25-16-8-15-24(28-25)31(3)22-13-6-11-20(29)26-22;2*2-1(3,4)8(5,6)7;/h5-16H,1-4H3;2*(H,5,6,7);/q-1;;;/p-2
InChIKeyDCJOYXAQYAPQQU-UHFFFAOYSA-L
MW784.20 g/mol
LogP5.16
Rot. Bonds

About CID 172908050

CID 172908050 (PubChem CID 172908050) has the molecular formula C27H24CuF6N7O6S2-3 and a molecular weight of 784.20 g/mol.

Molecular Properties

Compound NameCID 172908050
PubChem CID172908050
Molecular FormulaC27H24CuF6N7O6S2-3
Molecular Weight784.20 g/mol
Exact Mass783.04
IUPAC Name—
SMILESCN1c2[c-]c(ccc2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu]
InChIInChI=1S/C25H24N7.2CHF3O3S.Cu/c1-29-18-9-5-10-19(17-18)30(2)21-12-7-14-23(27-21)32(4)25-16-8-15-24(28-25)31(3)22-13-6-11-20(29)26-22;2*2-1(3,4)8(5,6)7;/h5-16H,1-4H3;2*(H,5,6,7);/q-1;;;/p-2
InChIKeyDCJOYXAQYAPQQU-UHFFFAOYSA-L
XLogP5.16
TPSA166.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.20
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172908050?
The IUPAC name of CID 172908050 (CID 172908050) is not available.
What is the SMILES notation for CID 172908050?
The canonical SMILES for CID 172908050 is CN1c2[c-]c(ccc2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu].
What is the InChIKey of CID 172908050?
The InChIKey is DCJOYXAQYAPQQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H24N7.2CHF3O3S.Cu/c1-29-18-9-5-10-19(17-18)30(2)21-12-7-14-23(27-21)32(4)25-16-8-15-24(28-25)31(3)22-13-6-11-20(29)26-22;2*2-1(3,4)8(5,6)7;/h5-16H,1-4H3;2*(H,5,6,7);/q-1;;;/p-2.
What are the key properties of CID 172908050?
CID 172908050 has a molecular weight of 784.20 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172908050 is sourced from PubChem (CID 172908050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).