CID 158561055

C43H55BrCuFN8O4 — CID 158561055

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O.[2H]CF.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2.[Cu+]
InChIInChI=1S/C21H26N4O2.C20H26BrN3O2.CH3F.CN.Cu/c1-13(2)25-18(26)21(24-19(25)22)17-11-15(23-3)6-5-14(17)12-20(21)9-7-16(27-4)8-10-20;1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19;2*1-2;/h5-6,11,13,16H,7-10,12H2,1-2,4H3,(H2,22,24);4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23);1H3;;/q;;;-1;+1/i;;1D;;
InChIKeyJQVWOFRLAPEDDF-JCJDDGPNSA-N
MW911.42 g/mol
LogP7.15
Rot. Bonds4

About CID 158561055

CID 158561055 (PubChem CID 158561055) has the molecular formula C43H55BrCuFN8O4 and a molecular weight of 911.42 g/mol.

Molecular Properties

Compound NameCID 158561055
PubChem CID158561055
Molecular FormulaC43H55BrCuFN8O4
Molecular Weight911.42 g/mol
Exact Mass909.29
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O.[2H]CF.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2.[Cu+]
InChIInChI=1S/C21H26N4O2.C20H26BrN3O2.CH3F.CN.Cu/c1-13(2)25-18(26)21(24-19(25)22)17-11-15(23-3)6-5-14(17)12-20(21)9-7-16(27-4)8-10-20;1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19;2*1-2;/h5-6,11,13,16H,7-10,12H2,1-2,4H3,(H2,22,24);4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23);1H3;;/q;;;-1;+1/i;;1D;;
InChIKeyJQVWOFRLAPEDDF-JCJDDGPNSA-N
XLogP7.15
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.42
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 158561055?
The IUPAC name of CID 158561055 (CID 158561055) is not available.
What is the SMILES notation for CID 158561055?
The canonical SMILES for CID 158561055 is COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N(C(C)C)C1=O.[2H]CF.[C-]#N.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2.[Cu+].
What is the InChIKey of CID 158561055?
The InChIKey is JQVWOFRLAPEDDF-JCJDDGPNSA-N. The full InChI is InChI=1S/C21H26N4O2.C20H26BrN3O2.CH3F.CN.Cu/c1-13(2)25-18(26)21(24-19(25)22)17-11-15(23-3)6-5-14(17)12-20(21)9-7-16(27-4)8-10-20;1-12(2)24-17(25)20(23-18(24)22)16-10-14(21)5-4-13(16)11-19(20)8-6-15(26-3)7-9-19;2*1-2;/h5-6,11,13,16H,7-10,12H2,1-2,4H3,(H2,22,24);4-5,10,12,15H,6-9,11H2,1-3H3,(H2,22,23);1H3;;/q;;;-1;+1/i;;1D;;.
What are the key properties of CID 158561055?
CID 158561055 has a molecular weight of 911.42 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158561055 is sourced from PubChem (CID 158561055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).