13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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

C74H102N4S4 — CID 176857600

About 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 176857600) has the molecular formula C74H102N4S4 and a molecular weight of 1175.93 g/mol. Its IUPAC name is 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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: 176857600
• Molecular Formula: C74H102N4S4
• Molecular Weight: 1175.93 g/mol
• Exact Mass: 1174.70
• IUPAC Name: 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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: CCCCCCCCCCC1(CCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCC)(CCCCCCCCCC)c1cc(-c2cc4c(s2)-c2sc(C)cc2C4=C(C)C)c2nsnc2c1-3
• InChI: InChI=1S/C74H102N4S4/c1-9-13-17-21-25-29-33-37-41-73(42-38-34-30-26-22-18-14-10-2)59-48-55-60(47-54(59)65-61(73)45-52(7)67-69(65)77-81-75-67)74(43-39-35-31-27-23-19-15-11-3,44-40-36-32-28-24-20-16-12-4)62-49-56(68-70(66(55)62)78-82-76-68)63-50-58-64(51(5)6)57-46-53(8)79-71(57)72(58)80-63/h45-50H,9-44H2,1-8H3
• InChIKey: KAPKRQLPJGEITQ-UHFFFAOYSA-N
• XLogP: 25.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.93
LogP ≤ 5	25.58
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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 176857600) is 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 CCCCCCCCCCC1(CCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCC)(CCCCCCCCCC)c1cc(-c2cc4c(s2)-c2sc(C)cc2C4=C(C)C)c2nsnc2c1-3.

What is the InChIKey of 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 KAPKRQLPJGEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H102N4S4/c1-9-13-17-21-25-29-33-37-41-73(42-38-34-30-26-22-18-14-10-2)59-48-55-60(47-54(59)65-61(73)45-52(7)67-69(65)77-81-75-67)74(43-39-35-31-27-23-19-15-11-3,44-40-36-32-28-24-20-16-12-4)62-49-56(68-70(66(55)62)78-82-76-68)63-50-58-64(51(5)6)57-46-53(8)79-71(57)72(58)80-63/h45-50H,9-44H2,1-8H3.

What are the key properties of 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 1175.93 g/mol, XLogP of 25.58, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 176857600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).