2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol

C56H54N2O3S — CID 163903944

About 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol

2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol (PubChem CID 163903944) has the molecular formula C56H54N2O3S and a molecular weight of 835.13 g/mol. Its IUPAC name is 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol
• PubChem CID: 163903944
• Molecular Formula: C56H54N2O3S
• Molecular Weight: 835.13 g/mol
• Exact Mass: 834.39
• IUPAC Name: 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol
• SMILES: Cc1cc(C2C=CCCC2(C)SCCCCOc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3c(c4ccccc42)CC(C)C=C3)c1
• InChI: InChI=1S/C56H54N2O3S/c1-36-26-27-50-43(31-36)41-19-7-11-24-49(41)58(50)52-35-38(3)33-45(55(52)60)46-21-13-14-28-56(46,4)62-30-16-15-29-61-53-25-12-8-20-42(53)44-32-37(2)34-51(54(44)59)57-47-22-9-5-17-39(47)40-18-6-10-23-48(40)57/h5-13,17-27,32-36,46,59-60H,14-16,28-31H2,1-4H3
• InChIKey: QMGPYZWXPVGZGT-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 59.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.13
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol?

The IUPAC name of 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol (CID 163903944) is 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol.

What is the SMILES notation for 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol?

The canonical SMILES for 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol is Cc1cc(C2C=CCCC2(C)SCCCCOc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3c(c4ccccc42)CC(C)C=C3)c1.

What is the InChIKey of 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol?

The InChIKey is QMGPYZWXPVGZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N2O3S/c1-36-26-27-50-43(31-36)41-19-7-11-24-49(41)58(50)52-35-38(3)33-45(55(52)60)46-21-13-14-28-56(46,4)62-30-16-15-29-61-53-25-12-8-20-42(53)44-32-37(2)34-51(54(44)59)57-47-22-9-5-17-39(47)40-18-6-10-23-48(40)57/h5-13,17-27,32-36,46,59-60H,14-16,28-31H2,1-4H3.

What are the key properties of 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol?

2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol has a molecular weight of 835.13 g/mol, XLogP of 14.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]butylsulfanyl]-6-methylcyclohex-2-en-1-yl]-4-methyl-6-(3-methyl-3,4-dihydrocarbazol-9-yl)phenol is sourced from PubChem (CID 163903944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).