7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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

C86H112N8O4S4 — CID 155632277

About 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 155632277) has the molecular formula C86H112N8O4S4 and a molecular weight of 1450.16 g/mol. Its IUPAC name is 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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: 155632277
• Molecular Formula: C86H112N8O4S4
• Molecular Weight: 1450.16 g/mol
• Exact Mass: 1448.77
• IUPAC Name: 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2cnc3c4c(-c5ccc(-c6c7c(c(-c8ccc(C)s8)c8nsnc68)N=S=N7)s5)cc5c6c(cnc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C5=O
• InChI: InChI=1S/C86H112N8O4S4/c1-7-11-15-19-23-27-29-33-37-41-44-59(43-39-35-31-25-21-17-13-9-3)55-93-83(95)62-51-57(5)69-75-70(62)64(85(93)97)54-88-78(75)72-61(66-49-50-68(100-66)74-81-79(89-101-91-81)73(67-48-47-58(6)99-67)80-82(74)92-102-90-80)52-63-71-65(53-87-77(69)76(71)72)86(98)94(84(63)96)56-60(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-54,59-60H,7-46,55-56H2,1-6H3
• InChIKey: RKPJHNXSSLMECP-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 151.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.16
LogP ≤ 5	27.11
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': '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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 155632277) is 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2cnc3c4c(-c5ccc(-c6c7c(c(-c8ccc(C)s8)c8nsnc68)N=S=N7)s5)cc5c6c(cnc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C5=O.

What is the InChIKey of 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 RKPJHNXSSLMECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H112N8O4S4/c1-7-11-15-19-23-27-29-33-37-41-44-59(43-39-35-31-25-21-17-13-9-3)55-93-83(95)62-51-57(5)69-75-70(62)64(85(93)97)54-88-78(75)72-61(66-49-50-68(100-66)74-81-79(89-101-91-81)73(67-48-47-58(6)99-67)80-82(74)92-102-90-80)52-63-71-65(53-87-77(69)76(71)72)86(98)94(84(63)96)56-60(45-40-36-32-26-22-18-14-10-4)46-42-38-34-30-28-24-20-16-12-8-2/h47-54,59-60H,7-46,55-56H2,1-6H3.

What are the key properties of 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 1450.16 g/mol, XLogP of 27.11, 47 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(2-decyltetradecyl)-14-methyl-26-[5-[8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-7,11,18,22-tetrazaheptacyclo[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 155632277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).