CID 123793159

C40H22BBr4Cl4F8N4O6 — CID 123793159

IUPAC—
SMILESFc1ccc(Cl)c(CCON(c2ccccn2)c2c(Br)c(Br)cc(O[B]Oc3cc(Br)c(Br)c(N(OCCc4c(Cl)ccc(F)c4Cl)c4ccccn4)c3OC(F)(F)F)c2OC(F)(F)F)c1Cl
InChIInChI=1S/C40H22BBr4Cl4F8N4O6/c42-21-17-27(37(64-39(52,53)54)35(31(21)44)60(29-5-1-3-13-58-29)62-15-11-19-23(46)7-9-25(50)33(19)48)66-41-67-28-18-22(43)32(45)36(38(28)65-40(55,56)57)61(30-6-2-4-14-59-30)63-16-12-20-24(47)8-10-26(51)34(20)49/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyJEJVHIHPTXHCIS-UHFFFAOYSA-N
MW1278.86 g/mol
LogP15.83
Rot. Bonds18

About CID 123793159

CID 123793159 (PubChem CID 123793159) has the molecular formula C40H22BBr4Cl4F8N4O6 and a molecular weight of 1278.86 g/mol.

Molecular Properties

Compound NameCID 123793159
PubChem CID123793159
Molecular FormulaC40H22BBr4Cl4F8N4O6
Molecular Weight1278.86 g/mol
Exact Mass1272.70
IUPAC Name—
SMILESFc1ccc(Cl)c(CCON(c2ccccn2)c2c(Br)c(Br)cc(O[B]Oc3cc(Br)c(Br)c(N(OCCc4c(Cl)ccc(F)c4Cl)c4ccccn4)c3OC(F)(F)F)c2OC(F)(F)F)c1Cl
InChIInChI=1S/C40H22BBr4Cl4F8N4O6/c42-21-17-27(37(64-39(52,53)54)35(31(21)44)60(29-5-1-3-13-58-29)62-15-11-19-23(46)7-9-25(50)33(19)48)66-41-67-28-18-22(43)32(45)36(38(28)65-40(55,56)57)61(30-6-2-4-14-59-30)63-16-12-20-24(47)8-10-26(51)34(20)49/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyJEJVHIHPTXHCIS-UHFFFAOYSA-N
XLogP15.83
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001278.86
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine
CID 90205884
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Frequently Asked Questions

What is the IUPAC name of CID 123793159?
The IUPAC name of CID 123793159 (CID 123793159) is not available.
What is the SMILES notation for CID 123793159?
The canonical SMILES for CID 123793159 is Fc1ccc(Cl)c(CCON(c2ccccn2)c2c(Br)c(Br)cc(O[B]Oc3cc(Br)c(Br)c(N(OCCc4c(Cl)ccc(F)c4Cl)c4ccccn4)c3OC(F)(F)F)c2OC(F)(F)F)c1Cl.
What is the InChIKey of CID 123793159?
The InChIKey is JEJVHIHPTXHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BBr4Cl4F8N4O6/c42-21-17-27(37(64-39(52,53)54)35(31(21)44)60(29-5-1-3-13-58-29)62-15-11-19-23(46)7-9-25(50)33(19)48)66-41-67-28-18-22(43)32(45)36(38(28)65-40(55,56)57)61(30-6-2-4-14-59-30)63-16-12-20-24(47)8-10-26(51)34(20)49/h1-10,13-14,17-18H,11-12,15-16H2.
What are the key properties of CID 123793159?
CID 123793159 has a molecular weight of 1278.86 g/mol, XLogP of 15.83, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123793159 is sourced from PubChem (CID 123793159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).