10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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

C104H168N4S4 — CID 176857748

About 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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

10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 176857748) has the molecular formula C104H168N4S4 and a molecular weight of 1602.78 g/mol. Its IUPAC name is 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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: 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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: 176857748
• Molecular Formula: C104H168N4S4
• Molecular Weight: 1602.78 g/mol
• Exact Mass: 1601.22
• IUPAC Name: 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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: CCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCC)c1cc(-c2cc4sc(C)cc4s2)c2nsnc2c1-3
• InChI: InChI=1S/C104H168N4S4/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-103(76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)90-82-88-91(81-87(90)97-92(103)79-85(5)99-101(97)107-111-105-99)104(77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)93-83-89(100-102(98(88)93)108-112-106-100)94-84-96-95(110-94)80-86(6)109-96/h79-84H,7-78H2,1-6H3
• InChIKey: KKNFSFLOMGKSRL-UHFFFAOYSA-N
• XLogP: 37.96
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 73
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1602.78
LogP ≤ 5	37.96
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 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 176857748) is 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 CCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCC)c1cc(-c2cc4sc(C)cc4s2)c2nsnc2c1-3.

What is the InChIKey of 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 KKNFSFLOMGKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H168N4S4/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-75-103(76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)90-82-88-91(81-87(90)97-92(103)79-85(5)99-101(97)107-111-105-99)104(77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)93-83-89(100-102(98(88)93)108-112-106-100)94-84-96-95(110-94)80-86(6)109-96/h79-84H,7-78H2,1-6H3.

What are the key properties of 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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?

10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 1602.78 g/mol, XLogP of 37.96, 73 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-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 176857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).