[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol

C33H30Br3F3O3 — CID 139256776

IUPAC[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol
SMILESCCc1c(C(O)c2cc(Br)ccc2F)c(CC)c(C(O)c2cc(Br)ccc2F)c(CC)c1C(O)c1cc(Br)ccc1F
InChIInChI=1S/C33H30Br3F3O3/c1-4-19-28(31(40)22-13-16(34)7-10-25(22)37)20(5-2)30(33(42)24-15-18(36)9-12-27(24)39)21(6-3)29(19)32(41)23-14-17(35)8-11-26(23)38/h7-15,31-33,40-42H,4-6H2,1-3H3
InChIKeyWQHRJKRMZXZHLZ-UHFFFAOYSA-N
MW771.31 g/mol
LogP9.32
Rot. Bonds9

About [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol

[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol (PubChem CID 139256776) has the molecular formula C33H30Br3F3O3 and a molecular weight of 771.31 g/mol. Its IUPAC name is [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol.

Molecular Properties

Compound Name[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol
PubChem CID139256776
Molecular FormulaC33H30Br3F3O3
Molecular Weight771.31 g/mol
Exact Mass767.97
IUPAC Name[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol
SMILESCCc1c(C(O)c2cc(Br)ccc2F)c(CC)c(C(O)c2cc(Br)ccc2F)c(CC)c1C(O)c1cc(Br)ccc1F
InChIInChI=1S/C33H30Br3F3O3/c1-4-19-28(31(40)22-13-16(34)7-10-25(22)37)20(5-2)30(33(42)24-15-18(36)9-12-27(24)39)21(6-3)29(19)32(41)23-14-17(35)8-11-26(23)38/h7-15,31-33,40-42H,4-6H2,1-3H3
InChIKeyWQHRJKRMZXZHLZ-UHFFFAOYSA-N
XLogP9.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.31
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol with MolForge

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Related Compounds

Bromadiolone metabolite,M9
CID 139595937
Bis[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methanol
CID 101389705
(2-((3-Bromophenyl)difluoromethyl)-4,5-dimethylphenyl)methanol
CID 139592636
(2,6-Dibromo-4-phenylphenyl)-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methanol
CID 101389703
[5-Bromo-2-(2-methylphenyl)phenyl]-(2-fluorophenyl)methanol
CID 54143892
1-(1-Bromo-3-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
CID 57801992
1-(3-Bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
CID 58995687
1-(3-Bromo-6,7-difluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
CID 58995690
1-[4-[4-[2-(Difluoromethyl)-4-[2-(4-ethylphenyl)ethyl]-3-fluorophenyl]-2-methylphenyl]phenyl]propan-1-ol
CID 68395620
1-[4-[4-[2-(Difluoromethyl)-4-[2-(4-ethylphenyl)ethyl]-3-fluorophenyl]-2-fluorophenyl]phenyl]propan-1-ol
CID 70829651
1-[4-[2-(Difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol
CID 70829755
1-[4-[2-(Difluoromethyl)-4-[2,3-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]-3-fluorophenyl]phenyl]ethanol
CID 70829757

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol?
The IUPAC name of [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol (CID 139256776) is [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol.
What is the SMILES notation for [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol?
The canonical SMILES for [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol is CCc1c(C(O)c2cc(Br)ccc2F)c(CC)c(C(O)c2cc(Br)ccc2F)c(CC)c1C(O)c1cc(Br)ccc1F.
What is the InChIKey of [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol?
The InChIKey is WQHRJKRMZXZHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Br3F3O3/c1-4-19-28(31(40)22-13-16(34)7-10-25(22)37)20(5-2)30(33(42)24-15-18(36)9-12-27(24)39)21(6-3)29(19)32(41)23-14-17(35)8-11-26(23)38/h7-15,31-33,40-42H,4-6H2,1-3H3.
What are the key properties of [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol?
[3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol has a molecular weight of 771.31 g/mol, XLogP of 9.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(5-bromo-2-fluorophenyl)-hydroxymethyl]-2,4,6-triethylphenyl]-(5-bromo-2-fluorophenyl)methanol is sourced from PubChem (CID 139256776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).