13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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

C94H146N4S4 — CID 176857421

About 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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 176857421) has the molecular formula C94H146N4S4 and a molecular weight of 1460.50 g/mol. Its IUPAC name is 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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: 176857421
• Molecular Formula: C94H146N4S4
• Molecular Weight: 1460.50 g/mol
• Exact Mass: 1459.04
• IUPAC Name: 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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(-c2ccc(-c4ccc(C)s4)s2)c2nsnc2c1-3
• InChI: InChI=1S/C94H146N4S4/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-67-93(68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)80-73-78-81(72-77(80)87-82(93)71-75(5)89-91(87)97-101-95-89)94(69-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,70-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)83-74-79(90-92(88(78)83)98-102-96-90)84-65-66-86(100-84)85-64-63-76(6)99-85/h63-66,71-74H,7-62,67-70H2,1-6H3
• InChIKey: IZOMXVPDICPAFJ-UHFFFAOYSA-N
• XLogP: 33.79
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.50
LogP ≤ 5	33.79
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-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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 176857421) is 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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(-c2ccc(-c4ccc(C)s4)s2)c2nsnc2c1-3.

What is the InChIKey of 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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 IZOMXVPDICPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H146N4S4/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-67-93(68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)80-73-78-81(72-77(80)87-82(93)71-75(5)89-91(87)97-101-95-89)94(69-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,70-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)83-74-79(90-92(88(78)83)98-102-96-90)84-65-66-86(100-84)85-64-63-76(6)99-85/h63-66,71-74H,7-62,67-70H2,1-6H3.

What are the key properties of 13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-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-[5-(5-methylthiophen-2-yl)thiophen-2-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 1460.50 g/mol, XLogP of 33.79, 62 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-[5-(5-methylthiophen-2-yl)thiophen-2-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 176857421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).