CID 158264990

C30H30BBr2F8N4O3 — CID 158264990

IUPAC—
SMILESC.CO.Fc1ccc(F)c(C2(C(F)(F)c3ccc(Br)cn3)CO2)c1.N.NCC(O)(c1cc(F)ccc1F)C(F)(F)c1ccc(Br)cn1.[B]
InChIInChI=1S/C14H11BrF4N2O.C14H8BrF4NO.CH4O.CH4.B.H3N/c15-8-1-4-12(21-6-8)14(18,19)13(22,7-20)10-5-9(16)2-3-11(10)17;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-5-9(16)2-3-11(10)17;1-2;;;/h1-6,22H,7,20H2;1-6H,7H2;2H,1H3;1H4;;1H3
InChIKeyRRKVMGDIQNIXPF-UHFFFAOYSA-N
MW817.20 g/mol
LogP7.23
Rot. Bonds7

About CID 158264990

CID 158264990 (PubChem CID 158264990) has the molecular formula C30H30BBr2F8N4O3 and a molecular weight of 817.20 g/mol.

Molecular Properties

Compound NameCID 158264990
PubChem CID158264990
Molecular FormulaC30H30BBr2F8N4O3
Molecular Weight817.20 g/mol
Exact Mass815.06
IUPAC Name—
SMILESC.CO.Fc1ccc(F)c(C2(C(F)(F)c3ccc(Br)cn3)CO2)c1.N.NCC(O)(c1cc(F)ccc1F)C(F)(F)c1ccc(Br)cn1.[B]
InChIInChI=1S/C14H11BrF4N2O.C14H8BrF4NO.CH4O.CH4.B.H3N/c15-8-1-4-12(21-6-8)14(18,19)13(22,7-20)10-5-9(16)2-3-11(10)17;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-5-9(16)2-3-11(10)17;1-2;;;/h1-6,22H,7,20H2;1-6H,7H2;2H,1H3;1H4;;1H3
InChIKeyRRKVMGDIQNIXPF-UHFFFAOYSA-N
XLogP7.23
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.20
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158264990?
The IUPAC name of CID 158264990 (CID 158264990) is not available.
What is the SMILES notation for CID 158264990?
The canonical SMILES for CID 158264990 is C.CO.Fc1ccc(F)c(C2(C(F)(F)c3ccc(Br)cn3)CO2)c1.N.NCC(O)(c1cc(F)ccc1F)C(F)(F)c1ccc(Br)cn1.[B].
What is the InChIKey of CID 158264990?
The InChIKey is RRKVMGDIQNIXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O.C14H8BrF4NO.CH4O.CH4.B.H3N/c15-8-1-4-12(21-6-8)14(18,19)13(22,7-20)10-5-9(16)2-3-11(10)17;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-5-9(16)2-3-11(10)17;1-2;;;/h1-6,22H,7,20H2;1-6H,7H2;2H,1H3;1H4;;1H3.
What are the key properties of CID 158264990?
CID 158264990 has a molecular weight of 817.20 g/mol, XLogP of 7.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158264990 is sourced from PubChem (CID 158264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).