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

C101H117N5O10S — CID 173208834

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

4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid (PubChem CID 173208834) has the molecular formula C101H117N5O10S and a molecular weight of 1593.14 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid
• PubChem CID: 173208834
• Molecular Formula: C101H117N5O10S
• Molecular Weight: 1593.14 g/mol
• Exact Mass: 1591.85
• IUPAC Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid
• SMILES: CN(C)c1ccc(CCNc2cc(C(O)C#Cc3ccc(C(=O)Oc4cc(C=CC(O)c5cc(NCCc6ccc(N(C)C)cc6)c6c(c5)C(C)(C)CCC6(C)C)ccc4C(=O)O)c(OC(=O)c4ccc(C=CC(O)c5cc(SCc6ccc(N(C)C)cc6)c6c(c5)C(C)(C)CCC6(C)C)cc4O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C101H117N5O10S/c1-96(2)45-48-99(7,8)90-78(96)56-69(59-81(90)102-51-43-63-19-31-72(32-20-63)104(13)14)83(107)41-29-66-26-38-76(93(111)112)87(54-66)115-95(114)77-39-27-67(30-42-84(108)70-57-79-91(100(9,10)49-46-97(79,3)4)82(60-70)103-52-44-64-21-33-73(34-22-64)105(15)16)55-88(77)116-94(113)75-37-25-65(53-86(75)110)28-40-85(109)71-58-80-92(101(11,12)50-47-98(80,5)6)89(61-71)117-62-68-23-35-74(36-24-68)106(17)18/h19-29,31-41,53-61,83-85,102-103,107-110H,43-52,62H2,1-18H3,(H,111,112)
• InChIKey: VVMUWSKLUMCMGA-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 204.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.14
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid?

The IUPAC name of 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid (CID 173208834) is 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid.

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

The canonical SMILES for 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid is CN(C)c1ccc(CCNc2cc(C(O)C#Cc3ccc(C(=O)Oc4cc(C=CC(O)c5cc(NCCc6ccc(N(C)C)cc6)c6c(c5)C(C)(C)CCC6(C)C)ccc4C(=O)O)c(OC(=O)c4ccc(C=CC(O)c5cc(SCc6ccc(N(C)C)cc6)c6c(c5)C(C)(C)CCC6(C)C)cc4O)c3)cc3c2C(C)(C)CCC3(C)C)cc1.

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

The InChIKey is VVMUWSKLUMCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H117N5O10S/c1-96(2)45-48-99(7,8)90-78(96)56-69(59-81(90)102-51-43-63-19-31-72(32-20-63)104(13)14)83(107)41-29-66-26-38-76(93(111)112)87(54-66)115-95(114)77-39-27-67(30-42-84(108)70-57-79-91(100(9,10)49-46-97(79,3)4)82(60-70)103-52-44-64-21-33-73(34-22-64)105(15)16)55-88(77)116-94(113)75-37-25-65(53-86(75)110)28-40-85(109)71-58-80-92(101(11,12)50-47-98(80,5)6)89(61-71)117-62-68-23-35-74(36-24-68)106(17)18/h19-29,31-41,53-61,83-85,102-103,107-110H,43-52,62H2,1-18H3,(H,111,112).

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

4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid has a molecular weight of 1593.14 g/mol, XLogP of 20.95, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-[4-[3-[4-[2-[4-(dimethylamino)phenyl]ethylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-[4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]-2-hydroxybenzoyl]oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 173208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).