CID 5242816

C44H52CuF20N4-4 — CID 5242816

IUPAC—
SMILESFC1C(F)C(F)C(C2C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC([N-]3)C(C3C(F)C(F)C(F)C(F)C3F)C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC2[N-]3)C(F)C1F.[Cu]
InChIInChI=1S/C44H52F20N4.Cu/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-5-16(65-7-9)20(24-31(51)39(59)44(64)40(60)32(24)52)14-4-2-12(68-14)18(22-27(47)35(55)42(62)36(56)28(22)48)10-6-15(66-8-10)19(13-3-1-11(17)67-13)23-29(49)37(57)43(63)38(58)30(23)50;/h5-6,9-44,65-66H,1-4,7-8H2;/q-4;
InChIKeyKGVSLCIRSHQINJ-UHFFFAOYSA-N
MW1080.43 g/mol
LogP9.14
Rot. Bonds4

About CID 5242816

CID 5242816 (PubChem CID 5242816) has the molecular formula C44H52CuF20N4-4 and a molecular weight of 1080.43 g/mol.

Molecular Properties

Compound NameCID 5242816
PubChem CID5242816
Molecular FormulaC44H52CuF20N4-4
Molecular Weight1080.43 g/mol
Exact Mass1079.32
IUPAC Name—
SMILESFC1C(F)C(F)C(C2C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC([N-]3)C(C3C(F)C(F)C(F)C(F)C3F)C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC2[N-]3)C(F)C1F.[Cu]
InChIInChI=1S/C44H52F20N4.Cu/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-5-16(65-7-9)20(24-31(51)39(59)44(64)40(60)32(24)52)14-4-2-12(68-14)18(22-27(47)35(55)42(62)36(56)28(22)48)10-6-15(66-8-10)19(13-3-1-11(17)67-13)23-29(49)37(57)43(63)38(58)30(23)50;/h5-6,9-44,65-66H,1-4,7-8H2;/q-4;
InChIKeyKGVSLCIRSHQINJ-UHFFFAOYSA-N
XLogP9.14
TPSA52.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.43
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5242816?
The IUPAC name of CID 5242816 (CID 5242816) is not available.
What is the SMILES notation for CID 5242816?
The canonical SMILES for CID 5242816 is FC1C(F)C(F)C(C2C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC([N-]3)C(C3C(F)C(F)C(F)C(F)C3F)C3[CH-]C(NC3)C(C3C(F)C(F)C(F)C(F)C3F)C3CCC2[N-]3)C(F)C1F.[Cu].
What is the InChIKey of CID 5242816?
The InChIKey is KGVSLCIRSHQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F20N4.Cu/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-5-16(65-7-9)20(24-31(51)39(59)44(64)40(60)32(24)52)14-4-2-12(68-14)18(22-27(47)35(55)42(62)36(56)28(22)48)10-6-15(66-8-10)19(13-3-1-11(17)67-13)23-29(49)37(57)43(63)38(58)30(23)50;/h5-6,9-44,65-66H,1-4,7-8H2;/q-4;.
What are the key properties of CID 5242816?
CID 5242816 has a molecular weight of 1080.43 g/mol, XLogP of 9.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5242816 is sourced from PubChem (CID 5242816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).