1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione

C109H140N2O6S2 — CID 59476692

About 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione

1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 59476692) has the molecular formula C109H140N2O6S2 and a molecular weight of 1638.46 g/mol. Its IUPAC name is 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione
• PubChem CID: 59476692
• Molecular Formula: C109H140N2O6S2
• Molecular Weight: 1638.46 g/mol
• Exact Mass: 1637.02
• IUPAC Name: 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione
• SMILES: CCCC1CCC(COc2c(C)cc(Nc3ccc(Nc4cc(C)c(COC5CCC(CCC)CC5)c(C)c4)c4c3C(=O)c3c(Sc5ccc(-c6cc(C)c(OCC7CCC(C8CCC(CCC)CC8)CC7)c(C)c6)cc5)ccc(Sc5ccc(-c6ccc(OCC7CCC(C8CCC(CCC)CC8)CC7)c(C)c6)cc5)c3C4=O)cc2C)CC1
• InChI: InChI=1S/C109H140N2O6S2/c1-12-16-76-20-22-80(23-21-76)66-117-109-74(10)63-92(64-75(109)11)111-98-54-53-97(110-91-61-69(5)96(70(6)62-91)68-114-93-47-32-79(19-15-4)33-48-93)102-103(98)107(113)105-101(119-95-51-44-88(45-52-95)90-59-72(8)108(73(9)60-90)116-67-82-30-40-86(41-31-82)84-36-26-78(18-14-3)27-37-84)57-56-100(104(105)106(102)112)118-94-49-42-87(43-50-94)89-46-55-99(71(7)58-89)115-65-81-28-38-85(39-29-81)83-34-24-77(17-13-2)25-35-83/h42-46,49-64,76-86,93,110-111H,12-41,47-48,65-68H2,1-11H3
• InChIKey: LPJUGEBEJAWLAK-UHFFFAOYSA-N
• XLogP: 31.19
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1638.46
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione?

The IUPAC name of 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 59476692) is 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione.

What is the SMILES notation for 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione?

The canonical SMILES for 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione is CCCC1CCC(COc2c(C)cc(Nc3ccc(Nc4cc(C)c(COC5CCC(CCC)CC5)c(C)c4)c4c3C(=O)c3c(Sc5ccc(-c6cc(C)c(OCC7CCC(C8CCC(CCC)CC8)CC7)c(C)c6)cc5)ccc(Sc5ccc(-c6ccc(OCC7CCC(C8CCC(CCC)CC8)CC7)c(C)c6)cc5)c3C4=O)cc2C)CC1.

What is the InChIKey of 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione?

The InChIKey is LPJUGEBEJAWLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H140N2O6S2/c1-12-16-76-20-22-80(23-21-76)66-117-109-74(10)63-92(64-75(109)11)111-98-54-53-97(110-91-61-69(5)96(70(6)62-91)68-114-93-47-32-79(19-15-4)33-48-93)102-103(98)107(113)105-101(119-95-51-44-88(45-52-95)90-59-72(8)108(73(9)60-90)116-67-82-30-40-86(41-31-82)84-36-26-78(18-14-3)27-37-84)57-56-100(104(105)106(102)112)118-94-49-42-87(43-50-94)89-46-55-99(71(7)58-89)115-65-81-28-38-85(39-29-81)83-34-24-77(17-13-2)25-35-83/h42-46,49-64,76-86,93,110-111H,12-41,47-48,65-68H2,1-11H3.

What are the key properties of 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione?

1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 1638.46 g/mol, XLogP of 31.19, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).