1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid

C66H44F8O14S4 — CID 162080561

IUPAC1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc6ccccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O.c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30.C32H14F8O8S2.2O3S/c1-3-7-27(8-4-1)23-29-11-15-31(16-12-29)25-33-19-21-34(22-20-33)26-32-17-13-30(14-18-32)24-28-9-5-2-6-10-28;33-23-21(24(34)28(38)31(27(23)37)47-19-7-3-5-13-4-1-2-6-17(13)19)22-25(35)29(39)32(30(40)26(22)36)48-20-12-16(50(44,45)46)11-14-10-15(49(41,42)43)8-9-18(14)20;2*1-4(2)3/h1-22H,23-26H2;1-12H,(H,41,42,43)(H,44,45,46);;
InChIKeyZCHACWACZGUOOM-UHFFFAOYSA-N
MW1341.32 g/mol
LogP14.89
Rot. Bonds15

About 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid

1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid (PubChem CID 162080561) has the molecular formula C66H44F8O14S4 and a molecular weight of 1341.32 g/mol. Its IUPAC name is 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid
PubChem CID162080561
Molecular FormulaC66H44F8O14S4
Molecular Weight1341.32 g/mol
Exact Mass1340.15
IUPAC Name1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc6ccccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O.c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30.C32H14F8O8S2.2O3S/c1-3-7-27(8-4-1)23-29-11-15-31(16-12-29)25-33-19-21-34(22-20-33)26-32-17-13-30(14-18-32)24-28-9-5-2-6-10-28;33-23-21(24(34)28(38)31(27(23)37)47-19-7-3-5-13-4-1-2-6-17(13)19)22-25(35)29(39)32(30(40)26(22)36)48-20-12-16(50(44,45)46)11-14-10-15(49(41,42)43)8-9-18(14)20;2*1-4(2)3/h1-22H,23-26H2;1-12H,(H,41,42,43)(H,44,45,46);;
InChIKeyZCHACWACZGUOOM-UHFFFAOYSA-N
XLogP14.89
TPSA229.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.32
LogP ≤ 514.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid?
The IUPAC name of 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid (CID 162080561) is 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc6ccccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)O)cc2c1.O=S(=O)=O.O=S(=O)=O.c1ccc(Cc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid?
The InChIKey is ZCHACWACZGUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30.C32H14F8O8S2.2O3S/c1-3-7-27(8-4-1)23-29-11-15-31(16-12-29)25-33-19-21-34(22-20-33)26-32-17-13-30(14-18-32)24-28-9-5-2-6-10-28;33-23-21(24(34)28(38)31(27(23)37)47-19-7-3-5-13-4-1-2-6-17(13)19)22-25(35)29(39)32(30(40)26(22)36)48-20-12-16(50(44,45)46)11-14-10-15(49(41,42)43)8-9-18(14)20;2*1-4(2)3/h1-22H,23-26H2;1-12H,(H,41,42,43)(H,44,45,46);;.
What are the key properties of 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid?
1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid has a molecular weight of 1341.32 g/mol, XLogP of 14.89, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-benzylphenyl)methyl]benzene;bis(sulfur trioxide);4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-yloxyphenyl)phenoxy]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 162080561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).