17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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

C65H66N6O6S — CID 102307873

About 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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 102307873) has the molecular formula C65H66N6O6S and a molecular weight of 1059.35 g/mol. Its IUPAC name is 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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: 102307873
• Molecular Formula: C65H66N6O6S
• Molecular Weight: 1059.35 g/mol
• Exact Mass: 1058.48
• IUPAC Name: 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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%11nsnc%10%11)cn9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
• InChI: InChI=1S/C65H66N6O6S/c1-5-9-13-17-22-38(23-18-14-10-6-2)69-60(72)43-31-29-41-42-30-32-44-52-48(63(75)70(61(44)73)39(24-19-15-11-7-3)25-20-16-12-8-4)35-46-56(54(42)52)55-45(34-47(62(69)74)51(43)53(41)55)57-58(46)65(77)71(64(57)76)50-33-28-37(36-66-50)40-26-21-27-49-59(40)68-78-67-49/h21,26-36,38-39H,5-20,22-25H2,1-4H3
• InChIKey: UJPFZARGWOWLFD-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 155.88 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.35
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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 102307873) is 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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%11nsnc%10%11)cn9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.

What is the InChIKey of 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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 UJPFZARGWOWLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N6O6S/c1-5-9-13-17-22-38(23-18-14-10-6-2)69-60(72)43-31-29-41-42-30-32-44-52-48(63(75)70(61(44)73)39(24-19-15-11-7-3)25-20-16-12-8-4)35-46-56(54(42)52)55-45(34-47(62(69)74)51(43)53(41)55)57-58(46)65(77)71(64(57)76)50-33-28-37(36-66-50)40-26-21-27-49-59(40)68-78-67-49/h21,26-36,38-39H,5-20,22-25H2,1-4H3.

What are the key properties of 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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 1059.35 g/mol, XLogP of 14.69, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-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 102307873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).