CID 158976339

C61H54BBr4Cl2F10N18O8Se7 — CID 158976339

IUPAC—
SMILESCCO.Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)[se]1.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ncc(Br)[se]1.Nc1ncc(Br)[se]1.Nc1ncc[se]1.O=C(Cl)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=CCCl.[H]/N=C(/N)[Se]
InChIInChI=1S/C15H10F4N4OSe.2C10H6BrFN2OSe.C7H4ClFO.C5H6BF3N2O2.2C3H3BrN2Se.C3H4N2Se.C2H3ClO.C2H6O.CH3N2Se/c1-23-10(6-12(22-23)15(17,18)19)11-7-20-14(25-11)21-13(24)8-4-2-3-5-9(8)16;2*11-8-5-13-10(16-8)14-9(15)6-3-1-2-4-7(6)12;8-7(10)5-3-1-2-4-6(5)9;1-11-4(6(12)13)2-3(10-11)5(7,8)9;2*4-2-1-6-3(5)7-2;4-3-5-1-2-6-3;3-1-2-4;1-2-3;2-1(3)4/h2-7H,1H3,(H,20,21,24);2*1-5H,(H,13,14,15);1-4H;2,12-13H,1H3;2*1H,(H2,5,6);1-2H,(H2,4,5);2H,1H2;3H,2H2,1H3;(H3,2,3)
InChIKeyKUGRCUBQEYPAJO-UHFFFAOYSA-N
MW2311.25 g/mol
LogP9.02
Rot. Bonds10

About CID 158976339

CID 158976339 (PubChem CID 158976339) has the molecular formula C61H54BBr4Cl2F10N18O8Se7 and a molecular weight of 2311.25 g/mol.

Molecular Properties

Compound NameCID 158976339
PubChem CID158976339
Molecular FormulaC61H54BBr4Cl2F10N18O8Se7
Molecular Weight2311.25 g/mol
Exact Mass2312.46
IUPAC Name—
SMILESCCO.Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)[se]1.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ncc(Br)[se]1.Nc1ncc(Br)[se]1.Nc1ncc[se]1.O=C(Cl)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=CCCl.[H]/N=C(/N)[Se]
InChIInChI=1S/C15H10F4N4OSe.2C10H6BrFN2OSe.C7H4ClFO.C5H6BF3N2O2.2C3H3BrN2Se.C3H4N2Se.C2H3ClO.C2H6O.CH3N2Se/c1-23-10(6-12(22-23)15(17,18)19)11-7-20-14(25-11)21-13(24)8-4-2-3-5-9(8)16;2*11-8-5-13-10(16-8)14-9(15)6-3-1-2-4-7(6)12;8-7(10)5-3-1-2-4-6(5)9;1-11-4(6(12)13)2-3(10-11)5(7,8)9;2*4-2-1-6-3(5)7-2;4-3-5-1-2-6-3;3-1-2-4;1-2-3;2-1(3)4/h2-7H,1H3,(H,20,21,24);2*1-5H,(H,13,14,15);1-4H;2,12-13H,1H3;2*1H,(H2,5,6);1-2H,(H2,4,5);2H,1H2;3H,2H2,1H3;(H3,2,3)
InChIKeyKUGRCUBQEYPAJO-UHFFFAOYSA-N
XLogP9.02
TPSA423.04 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002311.25
LogP ≤ 59.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158976339?
The IUPAC name of CID 158976339 (CID 158976339) is not available.
What is the SMILES notation for CID 158976339?
The canonical SMILES for CID 158976339 is CCO.Cn1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2F)[se]1.Cn1nc(C(F)(F)F)cc1B(O)O.Nc1ncc(Br)[se]1.Nc1ncc(Br)[se]1.Nc1ncc[se]1.O=C(Cl)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=C(Nc1ncc(Br)[se]1)c1ccccc1F.O=CCCl.[H]/N=C(/N)[Se].
What is the InChIKey of CID 158976339?
The InChIKey is KUGRCUBQEYPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4OSe.2C10H6BrFN2OSe.C7H4ClFO.C5H6BF3N2O2.2C3H3BrN2Se.C3H4N2Se.C2H3ClO.C2H6O.CH3N2Se/c1-23-10(6-12(22-23)15(17,18)19)11-7-20-14(25-11)21-13(24)8-4-2-3-5-9(8)16;2*11-8-5-13-10(16-8)14-9(15)6-3-1-2-4-7(6)12;8-7(10)5-3-1-2-4-6(5)9;1-11-4(6(12)13)2-3(10-11)5(7,8)9;2*4-2-1-6-3(5)7-2;4-3-5-1-2-6-3;3-1-2-4;1-2-3;2-1(3)4/h2-7H,1H3,(H,20,21,24);2*1-5H,(H,13,14,15);1-4H;2,12-13H,1H3;2*1H,(H2,5,6);1-2H,(H2,4,5);2H,1H2;3H,2H2,1H3;(H3,2,3).
What are the key properties of CID 158976339?
CID 158976339 has a molecular weight of 2311.25 g/mol, XLogP of 9.02, 10 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158976339 is sourced from PubChem (CID 158976339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).