CID 166078864

C28H28F3N7O+ — CID 166078864

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](C#N)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C28H28F3N7O/c1-35-17-33-34-26(35)25(20-4-2-5-20)21-6-3-7-22(11-21)37-16-24-23(28(29,30)31)10-19(15-38(24)27(37)39)14-36-9-8-18(12-32)13-36/h3,6-7,10-11,15-18,20,25H,2,4-5,8-9,13-14H2,1H3/q+1/t18-,25+/m1/s1
InChIKeyXRXJYNDWYMZANR-CJAUYULYSA-N
MW535.57 g/mol
LogP4.96
Rot. Bonds6

About CID 166078864

CID 166078864 (PubChem CID 166078864) has the molecular formula C28H28F3N7O+ and a molecular weight of 535.57 g/mol.

Molecular Properties

Compound NameCID 166078864
PubChem CID166078864
Molecular FormulaC28H28F3N7O+
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](C#N)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C28H28F3N7O/c1-35-17-33-34-26(35)25(20-4-2-5-20)21-6-3-7-22(11-21)37-16-24-23(28(29,30)31)10-19(15-38(24)27(37)39)14-36-9-8-18(12-32)13-36/h3,6-7,10-11,15-18,20,25H,2,4-5,8-9,13-14H2,1H3/q+1/t18-,25+/m1/s1
InChIKeyXRXJYNDWYMZANR-CJAUYULYSA-N
XLogP4.96
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166078864?
The IUPAC name of CID 166078864 (CID 166078864) is not available.
What is the SMILES notation for CID 166078864?
The canonical SMILES for CID 166078864 is C[N+]1=CN=N[C]1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](C#N)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166078864?
The InChIKey is XRXJYNDWYMZANR-CJAUYULYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-35-17-33-34-26(35)25(20-4-2-5-20)21-6-3-7-22(11-21)37-16-24-23(28(29,30)31)10-19(15-38(24)27(37)39)14-36-9-8-18(12-32)13-36/h3,6-7,10-11,15-18,20,25H,2,4-5,8-9,13-14H2,1H3/q+1/t18-,25+/m1/s1.
What are the key properties of CID 166078864?
CID 166078864 has a molecular weight of 535.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166078864 is sourced from PubChem (CID 166078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).