1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene

C51H56O3S3 — CID 134502793

About 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene

1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene (PubChem CID 134502793) has the molecular formula C51H56O3S3 and a molecular weight of 813.21 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
• PubChem CID: 134502793
• Molecular Formula: C51H56O3S3
• Molecular Weight: 813.21 g/mol
• Exact Mass: 812.34
• IUPAC Name: 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
• SMILES: CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Sc3ccc(S(=O)(=O)c4ccc(-c5ccc(Sc6ccc(C(C)(CC)CC)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C51H56O3S3/c1-9-50(7,10-2)41-21-29-45(30-22-41)55-43-25-13-37(14-26-43)38-15-33-47(34-16-38)57(52,53)48-35-31-46(32-36-48)56-44-27-19-40(20-28-44)49(5,6)39-17-23-42(24-18-39)54-51(8,11-3)12-4/h13-36H,9-12H2,1-8H3
• InChIKey: DLSFBQUWYMDLRT-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 43.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.21
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene?

The IUPAC name of 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene (CID 134502793) is 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene.

What is the SMILES notation for 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene?

The canonical SMILES for 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Sc3ccc(S(=O)(=O)c4ccc(-c5ccc(Sc6ccc(C(C)(CC)CC)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene?

The InChIKey is DLSFBQUWYMDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56O3S3/c1-9-50(7,10-2)41-21-29-45(30-22-41)55-43-25-13-37(14-26-43)38-15-33-47(34-16-38)57(52,53)48-35-31-46(32-36-48)56-44-27-19-40(20-28-44)49(5,6)39-17-23-42(24-18-39)54-51(8,11-3)12-4/h13-36H,9-12H2,1-8H3.

What are the key properties of 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene?

1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene has a molecular weight of 813.21 g/mol, XLogP of 14.85, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene is sourced from PubChem (CID 134502793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).