[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)

C56H54O9S2 — CID 157086591

About [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)

[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one) (PubChem CID 157086591) has the molecular formula C56H54O9S2 and a molecular weight of 935.17 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one).

Molecular Properties

• Compound Name: [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)
• PubChem CID: 157086591
• Molecular Formula: C56H54O9S2
• Molecular Weight: 935.17 g/mol
• Exact Mass: 934.32
• IUPAC Name: [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)
• SMILES: C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1
• InChI: InChI=1S/C32H34O3.2C12H10O3S/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;2*1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15/h6-21,33H,22H2,1-5H3;2*3-7H,1H2,2H3
• InChIKey: AEDTVAWQZGMOTJ-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.17
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)?

The IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one) (CID 157086591) is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one).

What is the SMILES notation for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)?

The canonical SMILES for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one) is C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)?

The InChIKey is AEDTVAWQZGMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3.2C12H10O3S/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;2*1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15/h6-21,33H,22H2,1-5H3;2*3-7H,1H2,2H3.

What are the key properties of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one)?

[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one) has a molecular weight of 935.17 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;bis(2-methylidene-5-methylsulfonylnaphthalen-1-one) is sourced from PubChem (CID 157086591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).