10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

C55H67N5S4 — CID 176857004

About 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (PubChem CID 176857004) has the molecular formula C55H67N5S4 and a molecular weight of 926.44 g/mol. Its IUPAC name is 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• PubChem CID: 176857004
• Molecular Formula: C55H67N5S4
• Molecular Weight: 926.44 g/mol
• Exact Mass: 925.43
• IUPAC Name: 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• SMILES: CCCCCCC1(CCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCC)(CCCCCC)c1cc(-c2cc4c(s2)c2sc(C)cc2n4C)c2nsnc2c1-3
• InChI: InChI=1S/C55H67N5S4/c1-8-12-16-20-24-54(25-21-17-13-9-2)39-31-37-40(30-36(39)46-41(54)28-34(5)48-50(46)58-63-56-48)55(26-22-18-14-10-3,27-23-19-15-11-4)42-32-38(49-51(47(37)42)59-64-57-49)45-33-44-53(62-45)52-43(60(44)7)29-35(6)61-52/h28-33H,8-27H2,1-7H3
• InChIKey: RXEKTUUYIIGHBC-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 56.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.44
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The IUPAC name of 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (CID 176857004) is 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

What is the SMILES notation for 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The canonical SMILES for 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is CCCCCCC1(CCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCC)(CCCCCC)c1cc(-c2cc4c(s2)c2sc(C)cc2n4C)c2nsnc2c1-3.

What is the InChIKey of 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The InChIKey is RXEKTUUYIIGHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N5S4/c1-8-12-16-20-24-54(25-21-17-13-9-2)39-31-37-40(30-36(39)46-41(54)28-34(5)48-50(46)58-63-56-48)55(26-22-18-14-10-3,27-23-19-15-11-4)42-32-38(49-51(47(37)42)59-64-57-49)45-33-44-53(62-45)52-43(60(44)7)29-35(6)61-52/h28-33H,8-27H2,1-7H3.

What are the key properties of 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene has a molecular weight of 926.44 g/mol, XLogP of 18.16, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-13,13,26,26-tetrahexyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).