CID 123432864

C57H42F6N4O2+2 — CID 123432864

IUPAC—
SMILESCC1CC(C)OC2(CC3(C[n+]4cc(C(F)(F)F)ccc4-c4ccc5c(c43)c3ccccc3n5-c3ccccc3)O1)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12
InChIInChI=1S/C57H42F6N4O2/c1-34-29-35(2)69-55(53-43(45-26-22-37(31-65(45)55)57(61,62)63)24-28-49-51(53)41-18-10-12-20-47(41)67(49)39-15-7-4-8-16-39)32-54(68-34)33-64-30-36(56(58,59)60)21-25-44(64)42-23-27-48-50(52(42)54)40-17-9-11-19-46(40)66(48)38-13-5-3-6-14-38/h3-28,30-31,34-35H,29,32-33H2,1-2H3/q+2
InChIKeyWXIPFJVKJQSONK-UHFFFAOYSA-N
MW928.98 g/mol
LogP13.35
Rot. Bonds2

About CID 123432864

CID 123432864 (PubChem CID 123432864) has the molecular formula C57H42F6N4O2+2 and a molecular weight of 928.98 g/mol.

Molecular Properties

Compound NameCID 123432864
PubChem CID123432864
Molecular FormulaC57H42F6N4O2+2
Molecular Weight928.98 g/mol
Exact Mass928.32
IUPAC Name—
SMILESCC1CC(C)OC2(CC3(C[n+]4cc(C(F)(F)F)ccc4-c4ccc5c(c43)c3ccccc3n5-c3ccccc3)O1)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12
InChIInChI=1S/C57H42F6N4O2/c1-34-29-35(2)69-55(53-43(45-26-22-37(31-65(45)55)57(61,62)63)24-28-49-51(53)41-18-10-12-20-47(41)67(49)39-15-7-4-8-16-39)32-54(68-34)33-64-30-36(56(58,59)60)21-25-44(64)42-23-27-48-50(52(42)54)40-17-9-11-19-46(40)66(48)38-13-5-3-6-14-38/h3-28,30-31,34-35H,29,32-33H2,1-2H3/q+2
InChIKeyWXIPFJVKJQSONK-UHFFFAOYSA-N
XLogP13.35
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.98
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 123432864?
The IUPAC name of CID 123432864 (CID 123432864) is not available.
What is the SMILES notation for CID 123432864?
The canonical SMILES for CID 123432864 is CC1CC(C)OC2(CC3(C[n+]4cc(C(F)(F)F)ccc4-c4ccc5c(c43)c3ccccc3n5-c3ccccc3)O1)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12.
What is the InChIKey of CID 123432864?
The InChIKey is WXIPFJVKJQSONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42F6N4O2/c1-34-29-35(2)69-55(53-43(45-26-22-37(31-65(45)55)57(61,62)63)24-28-49-51(53)41-18-10-12-20-47(41)67(49)39-15-7-4-8-16-39)32-54(68-34)33-64-30-36(56(58,59)60)21-25-44(64)42-23-27-48-50(52(42)54)40-17-9-11-19-46(40)66(48)38-13-5-3-6-14-38/h3-28,30-31,34-35H,29,32-33H2,1-2H3/q+2.
What are the key properties of CID 123432864?
CID 123432864 has a molecular weight of 928.98 g/mol, XLogP of 13.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123432864 is sourced from PubChem (CID 123432864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).