7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone

C78H94N2O4S4 — CID 122383209

About 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone

7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone (PubChem CID 122383209) has the molecular formula C78H94N2O4S4 and a molecular weight of 1251.89 g/mol. Its IUPAC name is 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone
• PubChem CID: 122383209
• Molecular Formula: C78H94N2O4S4
• Molecular Weight: 1251.89 g/mol
• Exact Mass: 1250.61
• IUPAC Name: 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4c(-c5ccc(-c6cccs6)s5)cc5c6c(ccc(c7c(-c8ccc(-c9cccs9)s8)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C5=O
• InChI: InChI=1S/C78H94N2O4S4/c1-5-9-13-17-21-25-29-35-53(36-30-26-22-18-14-10-6-2)79-75(81)57-43-41-55-70-60(64-46-48-68(88-64)66-40-34-50-86-66)52-62-72-58(76(82)80(78(62)84)54(37-31-27-23-19-15-11-7-3)38-32-28-24-20-16-12-8-4)44-42-56(74(70)72)69-59(51-61(77(79)83)71(57)73(55)69)63-45-47-67(87-63)65-39-33-49-85-65/h33-34,39-54H,5-32,35-38H2,1-4H3
• InChIKey: PPWLZDNZVLUNJJ-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 74.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.89
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone (CID 122383209) is 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone is CCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4c(-c5ccc(-c6cccs6)s5)cc5c6c(ccc(c7c(-c8ccc(-c9cccs9)s8)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C5=O.

What is the InChIKey of 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone?

The InChIKey is PPWLZDNZVLUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H94N2O4S4/c1-5-9-13-17-21-25-29-35-53(36-30-26-22-18-14-10-6-2)79-75(81)57-43-41-55-70-60(64-46-48-68(88-64)66-40-34-50-86-66)52-62-72-58(76(82)80(78(62)84)54(37-31-27-23-19-15-11-7-3)38-32-28-24-20-16-12-8-4)44-42-56(74(70)72)69-59(51-61(77(79)83)71(57)73(55)69)63-45-47-67(87-63)65-39-33-49-85-65/h33-34,39-54H,5-32,35-38H2,1-4H3.

What are the key properties of 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone?

7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone has a molecular weight of 1251.89 g/mol, XLogP of 25.14, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 122383209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).