13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C128H198N4S4 — CID 176857465

About 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857465) has the molecular formula C128H198N4S4 and a molecular weight of 1921.29 g/mol. Its IUPAC name is 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• PubChem CID: 176857465
• Molecular Formula: C128H198N4S4
• Molecular Weight: 1921.29 g/mol
• Exact Mass: 1919.45
• IUPAC Name: 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2cc4c(s2)-c2cc5c(cc2C4=C(CCCCCC)CCCCCC)-c2sc(C)cc2C5=C(CCCCCC)CCCCCC)c2nsnc2c1-3
• InChI: InChI=1S/C128H198N4S4/c1-11-19-27-35-39-43-47-51-55-59-63-67-71-79-87-127(88-80-72-68-64-60-56-52-48-44-40-36-28-20-12-2)112-96-108-113(95-107(112)119-114(127)91-99(9)121-123(119)131-135-129-121)128(89-81-73-69-65-61-57-53-49-45-41-37-29-21-13-3,90-82-74-70-66-62-58-54-50-46-42-38-30-22-14-4)115-97-109(122-124(120(108)115)132-136-130-122)116-98-111-118(102(85-77-33-25-17-7)86-78-34-26-18-8)104-93-105-103(94-106(104)126(111)134-116)117(110-92-100(10)133-125(105)110)101(83-75-31-23-15-5)84-76-32-24-16-6/h91-98H,11-90H2,1-10H3
• InChIKey: VIUSWPOVDIIOPR-UHFFFAOYSA-N
• XLogP: 45.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 81
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1921.29
LogP ≤ 5	45.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The IUPAC name of 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857465) is 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

What is the SMILES notation for 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The canonical SMILES for 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2cc4c(s2)-c2cc5c(cc2C4=C(CCCCCC)CCCCCC)-c2sc(C)cc2C5=C(CCCCCC)CCCCCC)c2nsnc2c1-3.

What is the InChIKey of 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The InChIKey is VIUSWPOVDIIOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H198N4S4/c1-11-19-27-35-39-43-47-51-55-59-63-67-71-79-87-127(88-80-72-68-64-60-56-52-48-44-40-36-28-20-12-2)112-96-108-113(95-107(112)119-114(127)91-99(9)121-123(119)131-135-129-121)128(89-81-73-69-65-61-57-53-49-45-41-37-29-21-13-3,90-82-74-70-66-62-58-54-50-46-42-38-30-22-14-4)115-97-109(122-124(120(108)115)132-136-130-122)116-98-111-118(102(85-77-33-25-17-7)86-78-34-26-18-8)104-93-105-103(94-106(104)126(111)134-116)117(110-92-100(10)133-125(105)110)101(83-75-31-23-15-5)84-76-32-24-16-6/h91-98H,11-90H2,1-10H3.

What are the key properties of 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 1921.29 g/mol, XLogP of 45.57, 81 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,26,26-tetrahexadecyl-10-methyl-23-[15-methyl-9,18-di(tridecan-7-ylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).