17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone

C126H110N4O10 — CID 102312488

About 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone

17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone (PubChem CID 102312488) has the molecular formula C126H110N4O10 and a molecular weight of 1840.28 g/mol. Its IUPAC name is 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone.

Molecular Properties

• Compound Name: 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone
• PubChem CID: 102312488
• Molecular Formula: C126H110N4O10
• Molecular Weight: 1840.28 g/mol
• Exact Mass: 1838.82
• IUPAC Name: 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone
• SMILES: CCCCOc1cc(/C=C/c2ccc3c(c2)c2cc4c(=O)n(-c5c(C(C)C)cccc5C(C)C)c(=O)c5ccc6c7ccc8c(=O)n(-c9c(C(C)C)cccc9C(C)C)c(=O)c9cc3c(c7c89)c2c6c54)c(OCCCC)cc1/C=C/c1ccc2c(c1)c1cc3c(=O)n(-c4c(C(C)C)cccc4C(C)C)c(=O)c4ccc5c6ccc7c(=O)n(-c8c(C(C)C)cccc8C(C)C)c(=O)c8cc2c(c6c78)c1c5c43
• InChI: InChI=1S/C126H110N4O10/c1-19-21-51-139-101-55-72(40-36-70-38-42-82-92(54-70)96-60-100-106-90(122(134)130(126(100)138)118-79(67(15)16)33-26-34-80(118)68(17)18)50-46-86-84-44-48-88-104-98(58-94(82)112(108(84)104)114(96)110(86)106)124(136)128(120(88)132)116-75(63(7)8)29-24-30-76(116)64(9)10)102(140-52-22-20-2)56-71(101)39-35-69-37-41-81-91(53-69)95-59-99-105-89(121(133)129(125(99)137)117-77(65(11)12)31-25-32-78(117)66(13)14)49-45-85-83-43-47-87-103-97(57-93(81)111(107(83)103)113(95)109(85)105)123(135)127(119(87)131)115-73(61(3)4)27-23-28-74(115)62(5)6/h23-50,53-68H,19-22,51-52H2,1-18H3/b39-35+,40-36+
• InChIKey: OOZUHVDEYASJIG-MBIPSJRMSA-N
• XLogP: 29.37
• TPSA: 174.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.28
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone?

The IUPAC name of 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone (CID 102312488) is 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone.

What is the SMILES notation for 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone?

The canonical SMILES for 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone is CCCCOc1cc(/C=C/c2ccc3c(c2)c2cc4c(=O)n(-c5c(C(C)C)cccc5C(C)C)c(=O)c5ccc6c7ccc8c(=O)n(-c9c(C(C)C)cccc9C(C)C)c(=O)c9cc3c(c7c89)c2c6c54)c(OCCCC)cc1/C=C/c1ccc2c(c1)c1cc3c(=O)n(-c4c(C(C)C)cccc4C(C)C)c(=O)c4ccc5c6ccc7c(=O)n(-c8c(C(C)C)cccc8C(C)C)c(=O)c8cc2c(c6c78)c1c5c43.

What is the InChIKey of 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone?

The InChIKey is OOZUHVDEYASJIG-MBIPSJRMSA-N. The full InChI is InChI=1S/C126H110N4O10/c1-19-21-51-139-101-55-72(40-36-70-38-42-82-92(54-70)96-60-100-106-90(122(134)130(126(100)138)118-79(67(15)16)33-26-34-80(118)68(17)18)50-46-86-84-44-48-88-104-98(58-94(82)112(108(84)104)114(96)110(86)106)124(136)128(120(88)132)116-75(63(7)8)29-24-30-76(116)64(9)10)102(140-52-22-20-2)56-71(101)39-35-69-37-41-81-91(53-69)95-59-99-105-89(121(133)129(125(99)137)117-77(65(11)12)31-25-32-78(117)66(13)14)49-45-85-83-43-47-87-103-97(57-93(81)111(107(83)103)113(95)109(85)105)123(135)127(119(87)131)115-73(61(3)4)27-23-28-74(115)62(5)6/h23-50,53-68H,19-22,51-52H2,1-18H3/b39-35+,40-36+.

What are the key properties of 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone?

17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone has a molecular weight of 1840.28 g/mol, XLogP of 29.37, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(E)-2-[4-[(E)-2-[10,25-bis[2,6-di(propan-2-yl)phenyl]-9,11,24,26-tetraoxo-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaen-17-yl]ethenyl]-2,5-dibutoxyphenyl]ethenyl]-10,25-bis[2,6-di(propan-2-yl)phenyl]-10,25-diazanonacyclo[21.7.1.14,8.02,21.03,14.05,30.015,20.027,31.012,32]dotriaconta-1,3,5(30),6,8(32),12,14,16,18,20,22,27(31),28-tridecaene-9,11,24,26-tetrone is sourced from PubChem (CID 102312488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).