3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene

C56H38Br2F12 — CID 158833163

IUPAC3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)c(F)c2)c(C)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1C.Cc1ccc(-c2cc(F)c(F)c(F)c2)c(CBr)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1CBr
InChIInChI=1S/C28H18Br2F6.C28H20F6/c1-13-3-5-17(15-7-21(31)27(35)22(32)8-15)19(11-29)25(13)26-14(2)4-6-18(20(26)12-30)16-9-23(33)28(36)24(34)10-16;1-13-5-7-19(17-9-21(29)27(33)22(30)10-17)15(3)25(13)26-14(2)6-8-20(16(26)4)18-11-23(31)28(34)24(32)12-18/h3-10H,11-12H2,1-2H3;5-12H,1-4H3
InChIKeyIXHMAITUNOIQHI-UHFFFAOYSA-N
MW1098.70 g/mol
LogP18.68
Rot. Bonds8

About 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene

3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 158833163) has the molecular formula C56H38Br2F12 and a molecular weight of 1098.70 g/mol. Its IUPAC name is 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene
PubChem CID158833163
Molecular FormulaC56H38Br2F12
Molecular Weight1098.70 g/mol
Exact Mass1096.11
IUPAC Name3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene
SMILESCc1ccc(-c2cc(F)c(F)c(F)c2)c(C)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1C.Cc1ccc(-c2cc(F)c(F)c(F)c2)c(CBr)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1CBr
InChIInChI=1S/C28H18Br2F6.C28H20F6/c1-13-3-5-17(15-7-21(31)27(35)22(32)8-15)19(11-29)25(13)26-14(2)4-6-18(20(26)12-30)16-9-23(33)28(36)24(34)10-16;1-13-5-7-19(17-9-21(29)27(33)22(30)10-17)15(3)25(13)26-14(2)6-8-20(16(26)4)18-11-23(31)28(34)24(32)12-18/h3-10H,11-12H2,1-2H3;5-12H,1-4H3
InChIKeyIXHMAITUNOIQHI-UHFFFAOYSA-N
XLogP18.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.70
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene with MolForge

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Related Compounds

6-Bromomethylbenzo(a)pyrene
CID 39559
2,2'-Bis(bromomethyl)-1,1'-binaphthyl
CID 4185815
(6S,13R,20R,27S)-2,2,3,3,16,16,17,17-octafluorononacyclo[16.10.2.24,15.26,13.220,27.05,14.07,12.019,28.021,26]hexatriaconta-1(28),4,7,9,11,14,18,21,23,25,29,31,33,35-tetradecaene
CID 10963069
1,4-Difluoro-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]benzene
CID 102591922
2-(Bromomethyl)-1-[2-(bromomethyl)-3-(3,4,5-trifluorophenyl)naphthalen-1-yl]-3-(3,4,5-trifluorophenyl)naphthalene
CID 11445435
2,8-Difluoro-5,11-bis(4-fluorophenyl)-6,12-diphenyltetracene
CID 23545275
1,2,3,4-Tetrafluoro-5,6,7,8-tetraphenylnaphthalene
CID 24827241
Pyrene, 1,3,6,8-tetrakis(4-fluorophenyl)-
CID 59391209
2,2'-Bis(bromomethyl)-3,3'-bis[3,5-bis(trifluoromethyl)phenyl]-1,1'-binaphthalene
CID 101473013
9,10-Difluoro-1,2,3,4,5,6,7,8-octakis-phenylanthracene
CID 101840233
5,12-Bis(3,5-dimethylphenyl)-6,11-bis[4-(trifluoromethyl)phenyl]tetracene
CID 102444033
Bis(diphenyl)difluoro benzene
CID 121333819

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene (CID 158833163) is 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene is Cc1ccc(-c2cc(F)c(F)c(F)c2)c(C)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1C.Cc1ccc(-c2cc(F)c(F)c(F)c2)c(CBr)c1-c1c(C)ccc(-c2cc(F)c(F)c(F)c2)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is IXHMAITUNOIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2F6.C28H20F6/c1-13-3-5-17(15-7-21(31)27(35)22(32)8-15)19(11-29)25(13)26-14(2)4-6-18(20(26)12-30)16-9-23(33)28(36)24(34)10-16;1-13-5-7-19(17-9-21(29)27(33)22(30)10-17)15(3)25(13)26-14(2)6-8-20(16(26)4)18-11-23(31)28(34)24(32)12-18/h3-10H,11-12H2,1-2H3;5-12H,1-4H3.
What are the key properties of 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene?
3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 1098.70 g/mol, XLogP of 18.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-[2-(bromomethyl)-6-methyl-3-(3,4,5-trifluorophenyl)phenyl]-1-methyl-4-(3,4,5-trifluorophenyl)benzene;2-[2,6-dimethyl-3-(3,4,5-trifluorophenyl)phenyl]-1,3-dimethyl-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 158833163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).