CID 159753545

C44H34BF8N4O6 — CID 159753545

IUPAC—
SMILESC1CCOC1.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(F)(F)O2.Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2.[B]
InChIInChI=1S/C20H12F4N2O3.C20H14F4N2O2.C4H8O.B/c1-10-7-15-16(29-20(23,24)28-15)8-12(10)11-5-6-17(25-9-11)26-19(27)18-13(21)3-2-4-14(18)22;1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22;1-2-4-5-3-1;/h2-9H,1H3,(H,25,26,27);2-9H,10H2,1H3,(H,25,26);1-4H2;
InChIKeyNCGQAAKSOKLSAI-UHFFFAOYSA-N
MW877.57 g/mol
LogP10.59
Rot. Bonds7

About CID 159753545

CID 159753545 (PubChem CID 159753545) has the molecular formula C44H34BF8N4O6 and a molecular weight of 877.57 g/mol.

Molecular Properties

Compound NameCID 159753545
PubChem CID159753545
Molecular FormulaC44H34BF8N4O6
Molecular Weight877.57 g/mol
Exact Mass877.24
IUPAC Name—
SMILESC1CCOC1.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(F)(F)O2.Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2.[B]
InChIInChI=1S/C20H12F4N2O3.C20H14F4N2O2.C4H8O.B/c1-10-7-15-16(29-20(23,24)28-15)8-12(10)11-5-6-17(25-9-11)26-19(27)18-13(21)3-2-4-14(18)22;1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22;1-2-4-5-3-1;/h2-9H,1H3,(H,25,26,27);2-9H,10H2,1H3,(H,25,26);1-4H2;
InChIKeyNCGQAAKSOKLSAI-UHFFFAOYSA-N
XLogP10.59
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.57
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159753545?
The IUPAC name of CID 159753545 (CID 159753545) is not available.
What is the SMILES notation for CID 159753545?
The canonical SMILES for CID 159753545 is C1CCOC1.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(F)(F)O2.Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2.[B].
What is the InChIKey of CID 159753545?
The InChIKey is NCGQAAKSOKLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N2O3.C20H14F4N2O2.C4H8O.B/c1-10-7-15-16(29-20(23,24)28-15)8-12(10)11-5-6-17(25-9-11)26-19(27)18-13(21)3-2-4-14(18)22;1-11-7-17-18(28-20(23,24)27-17)8-13(11)12-5-6-19(25-9-12)26-10-14-15(21)3-2-4-16(14)22;1-2-4-5-3-1;/h2-9H,1H3,(H,25,26,27);2-9H,10H2,1H3,(H,25,26);1-4H2;.
What are the key properties of CID 159753545?
CID 159753545 has a molecular weight of 877.57 g/mol, XLogP of 10.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159753545 is sourced from PubChem (CID 159753545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).