3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene

C44H56N4S5 — CID 122215225

About 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene

3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene (PubChem CID 122215225) has the molecular formula C44H56N4S5 and a molecular weight of 801.29 g/mol. Its IUPAC name is 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene.

Molecular Properties

• Compound Name: 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
• PubChem CID: 122215225
• Molecular Formula: C44H56N4S5
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.31
• IUPAC Name: 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene
• SMILES: CCCCCCn1c2ccsc2c2sc3c4sc5c6sc7c8sccc8n(CCCCCC)c7c6n(CCCCCC)c5c4n(CCCCCC)c3c21
• InChI: InChI=1S/C44H56N4S5/c1-5-9-13-17-23-45-29-21-27-49-37(29)39-31(45)33-41(51-39)43-35(47(33)25-19-15-11-7-3)36-44(53-43)42-34(48(36)26-20-16-12-8-4)32-40(52-42)38-30(22-28-50-38)46(32)24-18-14-10-6-2/h21-22,27-28H,5-20,23-26H2,1-4H3
• InChIKey: SAPMAWRSPMOMMZ-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 19.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene?

The IUPAC name of 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene (CID 122215225) is 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene.

What is the SMILES notation for 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene?

The canonical SMILES for 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene is CCCCCCn1c2ccsc2c2sc3c4sc5c6sc7c8sccc8n(CCCCCC)c7c6n(CCCCCC)c5c4n(CCCCCC)c3c21.

What is the InChIKey of 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene?

The InChIKey is SAPMAWRSPMOMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4S5/c1-5-9-13-17-23-45-29-21-27-49-37(29)39-31(45)33-41(51-39)43-35(47(33)25-19-15-11-7-3)36-44(53-43)42-34(48(36)26-20-16-12-8-4)32-40(52-42)38-30(22-28-50-38)46(32)24-18-14-10-6-2/h21-22,27-28H,5-20,23-26H2,1-4H3.

What are the key properties of 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene?

3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene has a molecular weight of 801.29 g/mol, XLogP of 16.75, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,26,29-tetrahexyl-10,13,16,19,22-pentathia-3,6,26,29-tetrazanonacyclo[15.12.0.02,15.04,14.05,12.07,11.018,28.020,27.021,25]nonacosa-1(17),2(15),4(14),5(12),7(11),8,18(28),20(27),21(25),23-decaene is sourced from PubChem (CID 122215225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).