7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C114H60N4O16 — CID 122413768

About 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 122413768) has the molecular formula C114H60N4O16 and a molecular weight of 1741.75 g/mol. Its IUPAC name is 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 122413768
• Molecular Formula: C114H60N4O16
• Molecular Weight: 1741.75 g/mol
• Exact Mass: 1740.40
• IUPAC Name: 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: O=C1OC(=O)c2cc(Oc3ccc(CCN4C(=O)c5ccc6c7ccc8c9c(ccc(c%10ccc(c5c6%10)C4=O)c97)C(=O)N(C(c4ccccc4)c4ccccc4)C8=O)cc3)c3c4ccc5c6c(cc(Oc7ccc(CCN8C(=O)c9ccc%10c%11ccc%12c%13c(ccc(c%14ccc(c9c%10%14)C8=O)c%13%11)C(=O)N(C(c8ccccc8)c8ccccc8)C%12=O)cc7)c(c7ccc1c2c73)c64)C(=O)OC5=O
• InChI: InChI=1S/C114H60N4O16/c119-103-73-39-29-63-67-33-43-77-93-78(108(124)117(107(77)123)101(57-13-5-1-6-14-57)58-15-7-2-8-16-58)44-34-68(89(67)93)64-30-40-74(91(73)87(63)64)104(120)115(103)51-49-55-21-25-61(26-22-55)131-85-53-83-95-81(111(127)133-113(83)129)48-38-72-98-86(54-84-96-82(112(128)134-114(84)130)47-37-71(100(96)98)97(85)99(72)95)132-62-27-23-56(24-28-62)50-52-116-105(121)75-41-31-65-69-35-45-79-94-80(46-36-70(90(69)94)66-32-42-76(106(116)122)92(75)88(65)66)110(126)118(109(79)125)102(59-17-9-3-10-18-59)60-19-11-4-12-20-60/h1-48,53-54,101-102H,49-52H2
• InChIKey: XKUSAIPVGURYDR-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 254.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.75
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 122413768) is 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1OC(=O)c2cc(Oc3ccc(CCN4C(=O)c5ccc6c7ccc8c9c(ccc(c%10ccc(c5c6%10)C4=O)c97)C(=O)N(C(c4ccccc4)c4ccccc4)C8=O)cc3)c3c4ccc5c6c(cc(Oc7ccc(CCN8C(=O)c9ccc%10c%11ccc%12c%13c(ccc(c%14ccc(c9c%10%14)C8=O)c%13%11)C(=O)N(C(c8ccccc8)c8ccccc8)C%12=O)cc7)c(c7ccc1c2c73)c64)C(=O)OC5=O.

What is the InChIKey of 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is XKUSAIPVGURYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H60N4O16/c119-103-73-39-29-63-67-33-43-77-93-78(108(124)117(107(77)123)101(57-13-5-1-6-14-57)58-15-7-2-8-16-58)44-34-68(89(67)93)64-30-40-74(91(73)87(63)64)104(120)115(103)51-49-55-21-25-61(26-22-55)131-85-53-83-95-81(111(127)133-113(83)129)48-38-72-98-86(54-84-96-82(112(128)134-114(84)130)47-37-71(100(96)98)97(85)99(72)95)132-62-27-23-56(24-28-62)50-52-116-105(121)75-41-31-65-69-35-45-79-94-80(46-36-70(90(69)94)66-32-42-76(106(116)122)92(75)88(65)66)110(126)118(109(79)125)102(59-17-9-3-10-18-59)60-19-11-4-12-20-60/h1-48,53-54,101-102H,49-52H2.

What are the key properties of 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1741.75 g/mol, XLogP of 22.49, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzhydryl-18-[2-[4-[[22-[4-[2-(18-benzhydryl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]oxy]phenyl]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 122413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).