3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene

C49H48O6S2 — CID 91031264

IUPAC3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6cc7c8c(c6)CC8(C)C7)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H48O6S2/c1-7-49(6,8-2)55-41-19-15-38(16-20-41)47(3,4)37-13-17-39(18-14-37)54-40-21-27-44(28-22-40)56(50,51)42-23-9-33(10-24-42)34-11-25-43(26-12-34)57(52,53)45-29-35-31-48(5)32-36(30-45)46(35)48/h9-30H,7-8,31-32H2,1-6H3
InChIKeyXJPMRGGCWUMSND-UHFFFAOYSA-N
MW797.05 g/mol
LogP11.46
Rot. Bonds13

About 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene

3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene (PubChem CID 91031264) has the molecular formula C49H48O6S2 and a molecular weight of 797.05 g/mol. Its IUPAC name is 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene.

Molecular Properties

Compound Name3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene
PubChem CID91031264
Molecular FormulaC49H48O6S2
Molecular Weight797.05 g/mol
Exact Mass796.29
IUPAC Name3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6cc7c8c(c6)CC8(C)C7)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H48O6S2/c1-7-49(6,8-2)55-41-19-15-38(16-20-41)47(3,4)37-13-17-39(18-14-37)54-40-21-27-44(28-22-40)56(50,51)42-23-9-33(10-24-42)34-11-25-43(26-12-34)57(52,53)45-29-35-31-48(5)32-36(30-45)46(35)48/h9-30H,7-8,31-32H2,1-6H3
InChIKeyXJPMRGGCWUMSND-UHFFFAOYSA-N
XLogP11.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.05
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene?
The IUPAC name of 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene (CID 91031264) is 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene.
What is the SMILES notation for 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene?
The canonical SMILES for 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6cc7c8c(c6)CC8(C)C7)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene?
The InChIKey is XJPMRGGCWUMSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48O6S2/c1-7-49(6,8-2)55-41-19-15-38(16-20-41)47(3,4)37-13-17-39(18-14-37)54-40-21-27-44(28-22-40)56(50,51)42-23-9-33(10-24-42)34-11-25-43(26-12-34)57(52,53)45-29-35-31-48(5)32-36(30-45)46(35)48/h9-30H,7-8,31-32H2,1-6H3.
What are the key properties of 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene?
3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene has a molecular weight of 797.05 g/mol, XLogP of 11.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene is sourced from PubChem (CID 91031264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).