CID 89104061

C26H14BCl2F6O4 — CID 89104061

IUPAC—
SMILESFC(F)(F)c1ccc(Oc2ccc(O[B]Oc3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C26H14BCl2F6O4/c28-21-13-15(25(30,31)32)1-11-23(21)36-17-3-7-19(8-4-17)38-27-39-20-9-5-18(6-10-20)37-24-12-2-16(14-22(24)29)26(33,34)35/h1-14H
InChIKeyMMKGZAJVUODSMN-UHFFFAOYSA-N
MW586.10 g/mol
LogP9.61
Rot. Bonds8

About CID 89104061

CID 89104061 (PubChem CID 89104061) has the molecular formula C26H14BCl2F6O4 and a molecular weight of 586.10 g/mol.

Molecular Properties

Compound NameCID 89104061
PubChem CID89104061
Molecular FormulaC26H14BCl2F6O4
Molecular Weight586.10 g/mol
Exact Mass585.03
IUPAC Name—
SMILESFC(F)(F)c1ccc(Oc2ccc(O[B]Oc3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C26H14BCl2F6O4/c28-21-13-15(25(30,31)32)1-11-23(21)36-17-3-7-19(8-4-17)38-27-39-20-9-5-18(6-10-20)37-24-12-2-16(14-22(24)29)26(33,34)35/h1-14H
InChIKeyMMKGZAJVUODSMN-UHFFFAOYSA-N
XLogP9.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
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2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839
6-[2-chloro-4-(trifluoromethyl)phenoxy]quinoxaline
CID 14255780
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
CID 87363082
CID 87363082
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
2-chloro-1-(4-chloro-3-dimethoxyphosphorylphenoxy)-4-(trifluoromethyl)benzene
CID 54063494

Frequently Asked Questions

What is the IUPAC name of CID 89104061?
The IUPAC name of CID 89104061 (CID 89104061) is not available.
What is the SMILES notation for CID 89104061?
The canonical SMILES for CID 89104061 is FC(F)(F)c1ccc(Oc2ccc(O[B]Oc3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3)cc2)c(Cl)c1.
What is the InChIKey of CID 89104061?
The InChIKey is MMKGZAJVUODSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BCl2F6O4/c28-21-13-15(25(30,31)32)1-11-23(21)36-17-3-7-19(8-4-17)38-27-39-20-9-5-18(6-10-20)37-24-12-2-16(14-22(24)29)26(33,34)35/h1-14H.
What are the key properties of CID 89104061?
CID 89104061 has a molecular weight of 586.10 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89104061 is sourced from PubChem (CID 89104061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).