2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid

C40H39F3O5S — CID 157247028

IUPAC2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccc(OC(C)(C)C)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C39H38O2.CHF3O3S/c1-38(2,3)40-30-20-16-26(17-21-30)33-25-34-32-15-11-10-14-29(32)24-35(34)37(27-12-8-7-9-13-27)36(33)28-18-22-31(23-19-28)41-39(4,5)6;2-1(3,4)8(5,6)7/h7-23,25H,24H2,1-6H3;(H,5,6,7)
InChIKeyAVXBWKOMHYNOJL-UHFFFAOYSA-N
MW688.81 g/mol
LogP11.01
Rot. Bonds5

About 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid

2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid (PubChem CID 157247028) has the molecular formula C40H39F3O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid
PubChem CID157247028
Molecular FormulaC40H39F3O5S
Molecular Weight688.81 g/mol
Exact Mass688.25
IUPAC Name2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccc(OC(C)(C)C)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C39H38O2.CHF3O3S/c1-38(2,3)40-30-20-16-26(17-21-30)33-25-34-32-15-11-10-14-29(32)24-35(34)37(27-12-8-7-9-13-27)36(33)28-18-22-31(23-19-28)41-39(4,5)6;2-1(3,4)8(5,6)7/h7-23,25H,24H2,1-6H3;(H,5,6,7)
InChIKeyAVXBWKOMHYNOJL-UHFFFAOYSA-N
XLogP11.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tFPO-CF2-3HitFB
CID 71811618
tFPO-CF2-2tFB
CID 71811620
tFPO-CF2-MetFB
CID 117962235
tFPO-CF2-2HitFT
CID 134241696
tFPO-CF2-4HitFT
CID 134241697
tFPO-CF2-3HitFT
CID 134241699
tFPO-CF2-4HiFB
CID 134437849
tFPO-CF2-3HiFB
CID 134437850
tFPO-CF2-2HiFB
CID 134437852
4,7-bis(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 53473732
Bis-(4-octyloxyphenyl)fluorene
CID 129860614
2-Ethoxy-7-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,8,9,9-tetrafluorofluorene
CID 12067453

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid (CID 157247028) is 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccc(-c2cc3c(c(-c4ccccc4)c2-c2ccc(OC(C)(C)C)cc2)Cc2ccccc2-3)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid?
The InChIKey is AVXBWKOMHYNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O2.CHF3O3S/c1-38(2,3)40-30-20-16-26(17-21-30)33-25-34-32-15-11-10-14-29(32)24-35(34)37(27-12-8-7-9-13-27)36(33)28-18-22-31(23-19-28)41-39(4,5)6;2-1(3,4)8(5,6)7/h7-23,25H,24H2,1-6H3;(H,5,6,7).
What are the key properties of 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid?
2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid has a molecular weight of 688.81 g/mol, XLogP of 11.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-phenyl-9H-fluorene;trifluoromethanesulfonic acid is sourced from PubChem (CID 157247028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).