1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene

C32H28Br2F6O6 — CID 143301613

IUPAC1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene
SMILESCOc1c(OC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(C3C=C(F)C(F)=C(F)C3)c(OC)c(OC)c2OC)c1OC
InChIInChI=1S/C32H28Br2F6O6/c1-41-27-21(13-7-17(35)25(39)18(36)8-13)15(11-33)23(29(43-3)31(27)45-5)24-16(12-34)22(14-9-19(37)26(40)20(38)10-14)28(42-2)32(46-6)30(24)44-4/h7-9,14H,10-12H2,1-6H3
InChIKeyDJNRISIRGMRMKX-UHFFFAOYSA-N
MW782.37 g/mol
LogP9.77
Rot. Bonds11

About 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene

1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene (PubChem CID 143301613) has the molecular formula C32H28Br2F6O6 and a molecular weight of 782.37 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene
PubChem CID143301613
Molecular FormulaC32H28Br2F6O6
Molecular Weight782.37 g/mol
Exact Mass780.02
IUPAC Name1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene
SMILESCOc1c(OC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(C3C=C(F)C(F)=C(F)C3)c(OC)c(OC)c2OC)c1OC
InChIInChI=1S/C32H28Br2F6O6/c1-41-27-21(13-7-17(35)25(39)18(36)8-13)15(11-33)23(29(43-3)31(27)45-5)24-16(12-34)22(14-9-19(37)26(40)20(38)10-14)28(42-2)32(46-6)30(24)44-4/h7-9,14H,10-12H2,1-6H3
InChIKeyDJNRISIRGMRMKX-UHFFFAOYSA-N
XLogP9.77
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.37
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene (CID 143301613) is 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene is COc1c(OC)c(-c2cc(F)c(F)c(F)c2)c(CBr)c(-c2c(CBr)c(C3C=C(F)C(F)=C(F)C3)c(OC)c(OC)c2OC)c1OC.
What is the InChIKey of 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene?
The InChIKey is DJNRISIRGMRMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2F6O6/c1-41-27-21(13-7-17(35)25(39)18(36)8-13)15(11-33)23(29(43-3)31(27)45-5)24-16(12-34)22(14-9-19(37)26(40)20(38)10-14)28(42-2)32(46-6)30(24)44-4/h7-9,14H,10-12H2,1-6H3.
What are the key properties of 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene?
1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene has a molecular weight of 782.37 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-trimethoxy-3-(3,4,5-trifluorocyclohexa-2,4-dien-1-yl)phenyl]-3,4,5-trimethoxy-6-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 143301613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).