CID 57381176

C46H23Cl4F5N4Ni — CID 57381176

IUPAC—
SMILESFC(F)(F)C(F)(F)[c-]1c2cnc1c(-c1ccc(Cl)cc1)c1nc(c(-c3ccc(Cl)cc3)c3ccc([n-]3)c(-c3ccc(Cl)cc3)c3nc(c2-c2ccc(Cl)cc2)C=C3)C=C1.[Ni+2]
InChIInChI=1S/C46H23Cl4F5N4.Ni/c47-28-9-1-24(2-10-28)39-32-23-56-44(43(32)45(51,52)46(53,54)55)42(27-7-15-31(50)16-8-27)38-22-21-37(59-38)41(26-5-13-30(49)14-6-26)36-20-19-35(58-36)40(34-18-17-33(39)57-34)25-3-11-29(48)12-4-25;/h1-23H;/q-2;+2/b39-32-,39-33-,40-34-,40-35-,41-36-,41-37-,42-38-,44-42+;
InChIKeyVTIQDWHTJRKSTF-RLKPYKJSSA-N
MW927.21 g/mol
LogP15.00
Rot. Bonds5

About CID 57381176

CID 57381176 (PubChem CID 57381176) has the molecular formula C46H23Cl4F5N4Ni and a molecular weight of 927.21 g/mol.

Molecular Properties

Compound NameCID 57381176
PubChem CID57381176
Molecular FormulaC46H23Cl4F5N4Ni
Molecular Weight927.21 g/mol
Exact Mass924.00
IUPAC Name—
SMILESFC(F)(F)C(F)(F)[c-]1c2cnc1c(-c1ccc(Cl)cc1)c1nc(c(-c3ccc(Cl)cc3)c3ccc([n-]3)c(-c3ccc(Cl)cc3)c3nc(c2-c2ccc(Cl)cc2)C=C3)C=C1.[Ni+2]
InChIInChI=1S/C46H23Cl4F5N4.Ni/c47-28-9-1-24(2-10-28)39-32-23-56-44(43(32)45(51,52)46(53,54)55)42(27-7-15-31(50)16-8-27)38-22-21-37(59-38)41(26-5-13-30(49)14-6-26)36-20-19-35(58-36)40(34-18-17-33(39)57-34)25-3-11-29(48)12-4-25;/h1-23H;/q-2;+2/b39-32-,39-33-,40-34-,40-35-,41-36-,41-37-,42-38-,44-42+;
InChIKeyVTIQDWHTJRKSTF-RLKPYKJSSA-N
XLogP15.00
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.21
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57381176?
The IUPAC name of CID 57381176 (CID 57381176) is not available.
What is the SMILES notation for CID 57381176?
The canonical SMILES for CID 57381176 is FC(F)(F)C(F)(F)[c-]1c2cnc1c(-c1ccc(Cl)cc1)c1nc(c(-c3ccc(Cl)cc3)c3ccc([n-]3)c(-c3ccc(Cl)cc3)c3nc(c2-c2ccc(Cl)cc2)C=C3)C=C1.[Ni+2].
What is the InChIKey of CID 57381176?
The InChIKey is VTIQDWHTJRKSTF-RLKPYKJSSA-N. The full InChI is InChI=1S/C46H23Cl4F5N4.Ni/c47-28-9-1-24(2-10-28)39-32-23-56-44(43(32)45(51,52)46(53,54)55)42(27-7-15-31(50)16-8-27)38-22-21-37(59-38)41(26-5-13-30(49)14-6-26)36-20-19-35(58-36)40(34-18-17-33(39)57-34)25-3-11-29(48)12-4-25;/h1-23H;/q-2;+2/b39-32-,39-33-,40-34-,40-35-,41-36-,41-37-,42-38-,44-42+;.
What are the key properties of CID 57381176?
CID 57381176 has a molecular weight of 927.21 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57381176 is sourced from PubChem (CID 57381176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).