11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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

C126H114N4O10 — CID 102312487

About 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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

11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 102312487) has the molecular formula C126H114N4O10 and a molecular weight of 1844.32 g/mol. Its IUPAC name is 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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: 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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: 102312487
• Molecular Formula: C126H114N4O10
• Molecular Weight: 1844.32 g/mol
• Exact Mass: 1842.85
• IUPAC Name: 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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: CCCCOc1cc(/C=C/c2ccc(-c3cc4c5c(ccc6c7ccc8c9c(ccc(c3c56)c97)C(=O)N(c3c(C(C)C)cccc3C(C)C)C8=O)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cc2)c(OCCCC)cc1/C=C/c1ccc(-c2cc3c4c(ccc5c6ccc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1
• InChI: InChI=1S/C126H114N4O10/c1-19-21-59-139-103-61-78(46-40-74-37-43-76(44-38-74)100-64-102-112-98(124(136)130(126(102)138)118-85(71(15)16)33-26-34-86(118)72(17)18)56-50-90-88-48-54-94-110-96(58-52-92(106(88)110)108(100)114(90)112)122(134)128(120(94)132)116-81(67(7)8)29-24-30-82(116)68(9)10)104(140-60-22-20-2)62-77(103)45-39-73-35-41-75(42-36-73)99-63-101-111-97(123(135)129(125(101)137)117-83(69(11)12)31-25-32-84(117)70(13)14)55-49-89-87-47-53-93-109-95(57-51-91(105(87)109)107(99)113(89)111)121(133)127(119(93)131)115-79(65(3)4)27-23-28-80(115)66(5)6/h23-58,61-72H,19-22,59-60H2,1-18H3/b45-39+,46-40+
• InChIKey: QYLOHTUCTKXSFU-JUWAPXIKSA-N
• XLogP: 32.01
• TPSA: 167.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1844.32
LogP ≤ 5	32.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 102312487) is 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 CCCCOc1cc(/C=C/c2ccc(-c3cc4c5c(ccc6c7ccc8c9c(ccc(c3c56)c97)C(=O)N(c3c(C(C)C)cccc3C(C)C)C8=O)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cc2)c(OCCCC)cc1/C=C/c1ccc(-c2cc3c4c(ccc5c6ccc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1.

What is the InChIKey of 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 QYLOHTUCTKXSFU-JUWAPXIKSA-N. The full InChI is InChI=1S/C126H114N4O10/c1-19-21-59-139-103-61-78(46-40-74-37-43-76(44-38-74)100-64-102-112-98(124(136)130(126(102)138)118-85(71(15)16)33-26-34-86(118)72(17)18)56-50-90-88-48-54-94-110-96(58-52-92(106(88)110)108(100)114(90)112)122(134)128(120(94)132)116-81(67(7)8)29-24-30-82(116)68(9)10)104(140-60-22-20-2)62-77(103)45-39-73-35-41-75(42-36-73)99-63-101-111-97(123(135)129(125(101)137)117-83(69(11)12)31-25-32-84(117)70(13)14)55-49-89-87-47-53-93-109-95(57-51-91(105(87)109)107(99)113(89)111)121(133)127(119(93)131)115-79(65(3)4)27-23-28-80(115)66(5)6/h23-58,61-72H,19-22,59-60H2,1-18H3/b45-39+,46-40+.

What are the key properties of 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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?

11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 1844.32 g/mol, XLogP of 32.01, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(E)-2-[4-[(E)-2-[4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-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-11-yl]phenyl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]phenyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-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 102312487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).