2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane

C47H30BBr3Cl6F4O4 — CID 163765354

IUPAC2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane
SMILESBrB(Br)Br.COc1cc2cc(OC)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.ClCCl.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C24H16Cl2F2O2.C22H12Cl2F2O2.CH2Cl2.BBr3/c1-29-23-9-14-10-24(30-2)20(18-6-4-16(26)12-22(18)28)8-13(14)7-19(23)17-5-3-15(25)11-21(17)27;23-13-1-3-15(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;2-1-3;2-1(3)4/h3-12H,1-2H3;1-10,27-28H;1H2;
InChIKeyMBUMNFWDVTUTJF-UHFFFAOYSA-N
MW1197.99 g/mol
LogP18.52
Rot. Bonds6

About 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane

2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane (PubChem CID 163765354) has the molecular formula C47H30BBr3Cl6F4O4 and a molecular weight of 1197.99 g/mol. Its IUPAC name is 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane.

Molecular Properties

Compound Name2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane
PubChem CID163765354
Molecular FormulaC47H30BBr3Cl6F4O4
Molecular Weight1197.99 g/mol
Exact Mass1191.79
IUPAC Name2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane
SMILESBrB(Br)Br.COc1cc2cc(OC)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.ClCCl.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C24H16Cl2F2O2.C22H12Cl2F2O2.CH2Cl2.BBr3/c1-29-23-9-14-10-24(30-2)20(18-6-4-16(26)12-22(18)28)8-13(14)7-19(23)17-5-3-15(25)11-21(17)27;23-13-1-3-15(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;2-1-3;2-1(3)4/h3-12H,1-2H3;1-10,27-28H;1H2;
InChIKeyMBUMNFWDVTUTJF-UHFFFAOYSA-N
XLogP18.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.99
LogP ≤ 518.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane?
The IUPAC name of 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) is 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane.
What is the SMILES notation for 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane?
The canonical SMILES for 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane is BrB(Br)Br.COc1cc2cc(OC)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.ClCCl.Oc1cc2cc(O)c(-c3ccc(Cl)cc3F)cc2cc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane?
The InChIKey is MBUMNFWDVTUTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F2O2.C22H12Cl2F2O2.CH2Cl2.BBr3/c1-29-23-9-14-10-24(30-2)20(18-6-4-16(26)12-22(18)28)8-13(14)7-19(23)17-5-3-15(25)11-21(17)27;23-13-1-3-15(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;2-1-3;2-1(3)4/h3-12H,1-2H3;1-10,27-28H;1H2;.
What are the key properties of 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane?
2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane has a molecular weight of 1197.99 g/mol, XLogP of 18.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane is sourced from PubChem (CID 163765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).