4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid

C101H117N5O10S — CID 87980338

About 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid

4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid (PubChem CID 87980338) has the molecular formula C101H117N5O10S and a molecular weight of 1593.14 g/mol. Its IUPAC name is 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid
• PubChem CID: 87980338
• Molecular Formula: C101H117N5O10S
• Molecular Weight: 1593.14 g/mol
• Exact Mass: 1591.85
• IUPAC Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid
• SMILES: CN(C)c1ccc(CSc2cc(C(O)C=Cc3ccc(C(=O)OC(C=Cc4ccc(C(=O)O)c(OC(=O)c5ccc(C#CC(O)c6cc(N(C)Cc7ccc(N(C)C)cc7)c7c(c6)C(C)(C)CCC7(C)C)cc5O)c4)c4cc(N(C)Cc5ccc(N(C)C)cc5)c5c(c4)C(C)(C)CCC5(C)C)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C101H117N5O10S/c1-96(2)45-48-99(7,8)90-78(96)54-69(57-81(90)105(19)60-66-21-33-72(34-22-66)102(13)14)83(107)42-30-63-28-40-76(86(110)52-63)95(114)116-88-53-65(29-41-77(88)93(111)112)32-44-87(71-56-79-91(100(9,10)49-46-97(79,3)4)82(58-71)106(20)61-67-23-35-73(36-24-67)103(15)16)115-94(113)75-39-27-64(51-85(75)109)31-43-84(108)70-55-80-92(101(11,12)50-47-98(80,5)6)89(59-70)117-62-68-25-37-74(38-26-68)104(17)18/h21-29,31-41,43-44,51-59,83-84,87,107-110H,45-50,60-62H2,1-20H3,(H,111,112)
• InChIKey: FBSSOLFMKRAGRH-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 187.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.14
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid?

The IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid (CID 87980338) is 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid.

What is the SMILES notation for 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid?

The canonical SMILES for 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid is CN(C)c1ccc(CSc2cc(C(O)C=Cc3ccc(C(=O)OC(C=Cc4ccc(C(=O)O)c(OC(=O)c5ccc(C#CC(O)c6cc(N(C)Cc7ccc(N(C)C)cc7)c7c(c6)C(C)(C)CCC7(C)C)cc5O)c4)c4cc(N(C)Cc5ccc(N(C)C)cc5)c5c(c4)C(C)(C)CCC5(C)C)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid?

The InChIKey is FBSSOLFMKRAGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H117N5O10S/c1-96(2)45-48-99(7,8)90-78(96)54-69(57-81(90)105(19)60-66-21-33-72(34-22-66)102(13)14)83(107)42-30-63-28-40-76(86(110)52-63)95(114)116-88-53-65(29-41-77(88)93(111)112)32-44-87(71-56-79-91(100(9,10)49-46-97(79,3)4)82(58-71)106(20)61-67-23-35-73(36-24-67)103(15)16)115-94(113)75-39-27-64(51-85(75)109)31-43-84(108)70-55-80-92(101(11,12)50-47-98(80,5)6)89(59-70)117-62-68-25-37-74(38-26-68)104(17)18/h21-29,31-41,43-44,51-59,83-84,87,107-110H,45-50,60-62H2,1-20H3,(H,111,112).

What are the key properties of 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid?

4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid has a molecular weight of 1593.14 g/mol, XLogP of 21.27, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxyprop-1-enyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 87980338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).