CID 160503051

C38H22BBr2Cl3F3O6 — CID 160503051

IUPAC—
SMILESO[B]Oc1ccc(Cl)cc1F.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.Oc1cc2cc(O)c(Br)cc2cc1Br
InChIInChI=1S/C22H12Cl2F2O2.C10H6Br2O2.C6H4BClFO2/c23-13-1-3-15(19(25)9-13)17-5-11-6-18(16-4-2-14(24)10-20(16)26)22(28)8-12(11)7-21(17)27;11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13;8-4-1-2-6(11-7-10)5(9)3-4/h1-10,27-28H;1-4,13-14H;1-3,10H
InChIKeyJJXGSIVKDVVDNI-UHFFFAOYSA-N
MW908.56 g/mol
LogP12.33
Rot. Bonds4

About CID 160503051

CID 160503051 (PubChem CID 160503051) has the molecular formula C38H22BBr2Cl3F3O6 and a molecular weight of 908.56 g/mol.

Molecular Properties

Compound NameCID 160503051
PubChem CID160503051
Molecular FormulaC38H22BBr2Cl3F3O6
Molecular Weight908.56 g/mol
Exact Mass904.89
IUPAC Name—
SMILESO[B]Oc1ccc(Cl)cc1F.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.Oc1cc2cc(O)c(Br)cc2cc1Br
InChIInChI=1S/C22H12Cl2F2O2.C10H6Br2O2.C6H4BClFO2/c23-13-1-3-15(19(25)9-13)17-5-11-6-18(16-4-2-14(24)10-20(16)26)22(28)8-12(11)7-21(17)27;11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13;8-4-1-2-6(11-7-10)5(9)3-4/h1-10,27-28H;1-4,13-14H;1-3,10H
InChIKeyJJXGSIVKDVVDNI-UHFFFAOYSA-N
XLogP12.33
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.56
LogP ≤ 512.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 140811759
CID 140811759
2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane
CID 163765354
4-chloro-2-(4-chloro-2-fluorophenyl)phenol
CID 83130792
dipotassium;3,7-bis(4-chloro-2-fluorophenyl)naphthalene-2,6-diol;7,19-dichloro-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene;hydride;oxido formate
CID 161067534
4-(4-chloro-2-fluorophenyl)phenol
CID 83128689
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
1-(4-bromo-2-fluorophenyl)-4-chloro-2-methoxybenzene
CID 146321762
CID 140708979
CID 140708979
3-bromo-5-(4-chloro-2-fluorophenyl)-4-methylpyridine
CID 174161537
3-bromo-2-(4-chloro-2-fluorophenyl)-5-phenylphenol
CID 162532817
1-[(2-bromophenyl)methoxy]-4-chloro-2-fluorobenzene
CID 146004192
4-(2-bromophenyl)-3-fluorophenol
CID 83129875

Frequently Asked Questions

What is the IUPAC name of CID 160503051?
The IUPAC name of CID 160503051 (CID 160503051) is not available.
What is the SMILES notation for CID 160503051?
The canonical SMILES for CID 160503051 is O[B]Oc1ccc(Cl)cc1F.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.Oc1cc2cc(O)c(Br)cc2cc1Br.
What is the InChIKey of CID 160503051?
The InChIKey is JJXGSIVKDVVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F2O2.C10H6Br2O2.C6H4BClFO2/c23-13-1-3-15(19(25)9-13)17-5-11-6-18(16-4-2-14(24)10-20(16)26)22(28)8-12(11)7-21(17)27;11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13;8-4-1-2-6(11-7-10)5(9)3-4/h1-10,27-28H;1-4,13-14H;1-3,10H.
What are the key properties of CID 160503051?
CID 160503051 has a molecular weight of 908.56 g/mol, XLogP of 12.33, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160503051 is sourced from PubChem (CID 160503051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).