17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

C66H67N5O7 — CID 102307872

About 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone

17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (PubChem CID 102307872) has the molecular formula C66H67N5O7 and a molecular weight of 1042.29 g/mol. Its IUPAC name is 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.

Molecular Properties

• Compound Name: 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
• PubChem CID: 102307872
• Molecular Formula: C66H67N5O7
• Molecular Weight: 1042.29 g/mol
• Exact Mass: 1041.50
• IUPAC Name: 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
• SMILES: CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(-c9ccc(-c%10cccc%11nonc%10%11)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
• InChI: InChI=1S/C66H67N5O7/c1-5-9-13-17-22-39(23-18-14-10-6-2)69-61(72)45-34-32-43-44-33-35-46-53-50(64(75)70(62(46)73)40(24-19-15-11-7-3)25-20-16-12-8-4)37-48-57(55(44)53)56-47(36-49(63(69)74)52(45)54(43)56)58-59(48)66(77)71(65(58)76)41-30-28-38(29-31-41)42-26-21-27-51-60(42)68-78-67-51/h21,26-37,39-40H,5-20,22-25H2,1-4H3
• InChIKey: JCTACQWVOJJKNJ-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 156.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.29
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?

The IUPAC name of 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone (CID 102307872) is 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone.

What is the SMILES notation for 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?

The canonical SMILES for 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(-c9ccc(-c%10cccc%11nonc%10%11)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.

What is the InChIKey of 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?

The InChIKey is JCTACQWVOJJKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67N5O7/c1-5-9-13-17-22-39(23-18-14-10-6-2)69-61(72)45-34-32-43-44-33-35-46-53-50(64(75)70(62(46)73)40(24-19-15-11-7-3)25-20-16-12-8-4)37-48-57(55(44)53)56-47(36-49(63(69)74)52(45)54(43)56)58-59(48)66(77)71(65(58)76)41-30-28-38(29-31-41)42-26-21-27-51-60(42)68-78-67-51/h21,26-37,39-40H,5-20,22-25H2,1-4H3.

What are the key properties of 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone?

17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone has a molecular weight of 1042.29 g/mol, XLogP of 14.82, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone is sourced from PubChem (CID 102307872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).