methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)

C85H68O12S3 — CID 161193971

About methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)

methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride) (PubChem CID 161193971) has the molecular formula C85H68O12S3 and a molecular weight of 1381.68 g/mol. Its IUPAC name is methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride).

Molecular Properties

• Compound Name: methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)
• PubChem CID: 161193971
• Molecular Formula: C85H68O12S3
• Molecular Weight: 1381.68 g/mol
• Exact Mass: 1380.40
• IUPAC Name: methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)
• SMILES: C.COc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C#Cc6ccccc6)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C#Cc7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.[H][3H].[H][3H]
• InChI: InChI=1S/C45H32O6S2.C39H28O6S.CH4.2H2/c1-33-7-25-42(26-8-33)52(46,47)44-29-21-40(22-30-44)50-38-17-13-36(14-18-38)37-15-19-39(20-16-37)51-41-23-31-45(32-24-41)53(48,49)43-27-11-35(12-28-43)10-9-34-5-3-2-4-6-34;1-42-31-11-13-32(14-12-31)43-33-15-17-34(18-16-33)44-35-19-21-36(22-20-35)45-37-23-27-39(28-24-37)46(40,41)38-25-9-30(10-26-38)8-7-29-5-3-2-4-6-29;;;/h2-8,11-32H,1H3;2-6,9-28H,1H3;1H4;2*1H/i;;;2*1+2
• InChIKey: UUCGAWHGUFVKOV-VGYFORNWSA-N
• XLogP: 20.74
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.68
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)?

The IUPAC name of methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride) (CID 161193971) is methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride).

What is the SMILES notation for methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)?

The canonical SMILES for methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride) is C.COc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C#Cc6ccccc6)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(S(=O)(=O)c6ccc(C#Cc7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.[H][3H].[H][3H].

What is the InChIKey of methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)?

The InChIKey is UUCGAWHGUFVKOV-VGYFORNWSA-N. The full InChI is InChI=1S/C45H32O6S2.C39H28O6S.CH4.2H2/c1-33-7-25-42(26-8-33)52(46,47)44-29-21-40(22-30-44)50-38-17-13-36(14-18-38)37-15-19-39(20-16-37)51-41-23-31-45(32-24-41)53(48,49)43-27-11-35(12-28-43)10-9-34-5-3-2-4-6-34;1-42-31-11-13-32(14-12-31)43-33-15-17-34(18-16-33)44-35-19-21-36(22-20-35)45-37-23-27-39(28-24-37)46(40,41)38-25-9-30(10-26-38)8-7-29-5-3-2-4-6-29;;;/h2-8,11-32H,1H3;2-6,9-28H,1H3;1H4;2*1H/i;;;2*1+2.

What are the key properties of methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)?

methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride) has a molecular weight of 1381.68 g/mol, XLogP of 20.74, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride) is sourced from PubChem (CID 161193971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).