CID 178081210

C27H24F2N6NiO3S — CID 178081210

IUPAC—
SMILESC(#CC1CC1)c1nn[c-]s1.COc1cnc(C(F)F)cc1-c1cc(N2CCN(C)C3(CC3)C2=O)ncc1[C-]=O.[Ni+2]
InChIInChI=1S/C20H19F2N4O3.C7H5N2S.Ni/c1-25-5-6-26(19(28)20(25)3-4-20)17-8-13(12(11-27)9-24-17)14-7-15(18(21)22)23-10-16(14)29-2;1-2-6(1)3-4-7-9-8-5-10-7;/h7-10,18H,3-6H2,1-2H3;6H,1-2H2;/q2*-1;+2
InChIKeyCKIGNDHIUGETML-UHFFFAOYSA-N
MW609.28 g/mol
LogP3.46
Rot. Bonds5

About CID 178081210

CID 178081210 (PubChem CID 178081210) has the molecular formula C27H24F2N6NiO3S and a molecular weight of 609.28 g/mol.

Molecular Properties

Compound NameCID 178081210
PubChem CID178081210
Molecular FormulaC27H24F2N6NiO3S
Molecular Weight609.28 g/mol
Exact Mass608.10
IUPAC Name—
SMILESC(#CC1CC1)c1nn[c-]s1.COc1cnc(C(F)F)cc1-c1cc(N2CCN(C)C3(CC3)C2=O)ncc1[C-]=O.[Ni+2]
InChIInChI=1S/C20H19F2N4O3.C7H5N2S.Ni/c1-25-5-6-26(19(28)20(25)3-4-20)17-8-13(12(11-27)9-24-17)14-7-15(18(21)22)23-10-16(14)29-2;1-2-6(1)3-4-7-9-8-5-10-7;/h7-10,18H,3-6H2,1-2H3;6H,1-2H2;/q2*-1;+2
InChIKeyCKIGNDHIUGETML-UHFFFAOYSA-N
XLogP3.46
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178081210?
The IUPAC name of CID 178081210 (CID 178081210) is not available.
What is the SMILES notation for CID 178081210?
The canonical SMILES for CID 178081210 is C(#CC1CC1)c1nn[c-]s1.COc1cnc(C(F)F)cc1-c1cc(N2CCN(C)C3(CC3)C2=O)ncc1[C-]=O.[Ni+2].
What is the InChIKey of CID 178081210?
The InChIKey is CKIGNDHIUGETML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N4O3.C7H5N2S.Ni/c1-25-5-6-26(19(28)20(25)3-4-20)17-8-13(12(11-27)9-24-17)14-7-15(18(21)22)23-10-16(14)29-2;1-2-6(1)3-4-7-9-8-5-10-7;/h7-10,18H,3-6H2,1-2H3;6H,1-2H2;/q2*-1;+2.
What are the key properties of CID 178081210?
CID 178081210 has a molecular weight of 609.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178081210 is sourced from PubChem (CID 178081210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).