10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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

C62H78N4S4 — CID 176857430

About 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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 176857430) has the molecular formula C62H78N4S4 and a molecular weight of 1007.60 g/mol. Its IUPAC name is 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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: 176857430
• Molecular Formula: C62H78N4S4
• Molecular Weight: 1007.60 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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)cc2C4=C(CCC)CCC)c2nsnc2c1-3
• InChI: InChI=1S/C62H78N4S4/c1-9-15-19-23-29-61(30-24-20-16-10-2)47-36-43-48(35-42(47)53-49(61)33-39(7)55-57(53)65-69-63-55)62(31-25-21-17-11-3,32-26-22-18-12-4)50-37-44(56-58(54(43)50)66-70-64-56)51-38-46-52(41(27-13-5)28-14-6)45-34-40(8)67-59(45)60(46)68-51/h33-38H,9-32H2,1-8H3
• InChIKey: ZWYYMSLOWKKNQN-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.60
LogP ≤ 5	20.90
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-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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 176857430) is 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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)cc2C4=C(CCC)CCC)c2nsnc2c1-3.

What is the InChIKey of 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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 ZWYYMSLOWKKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78N4S4/c1-9-15-19-23-29-61(30-24-20-16-10-2)47-36-43-48(35-42(47)53-49(61)33-39(7)55-57(53)65-69-63-55)62(31-25-21-17-11-3,32-26-22-18-12-4)50-37-44(56-58(54(43)50)66-70-64-56)51-38-46-52(41(27-13-5)28-14-6)45-34-40(8)67-59(45)60(46)68-51/h33-38H,9-32H2,1-8H3.

What are the key properties of 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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 1007.60 g/mol, XLogP of 20.90, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(7-heptan-4-ylidene-10-methyl-3,11-dithiatricyclo[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 176857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).