7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione

C66H94N2S4 — CID 134574155

About 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione

7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione (PubChem CID 134574155) has the molecular formula C66H94N2S4 and a molecular weight of 1043.76 g/mol. Its IUPAC name is 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione.

Molecular Properties

• Compound Name: 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione
• PubChem CID: 134574155
• Molecular Formula: C66H94N2S4
• Molecular Weight: 1043.76 g/mol
• Exact Mass: 1042.63
• IUPAC Name: 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione
• SMILES: CCCCCCCCCCC(CCCCCCCC)CCN1C(=S)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=S)c64)C(=S)N(CCC(CCCCCCCC)CCCCCCCCCC)C5=S
• InChI: InChI=1S/C66H94N2S4/c1-5-9-13-17-21-23-27-31-35-49(33-29-25-19-15-11-7-3)45-47-67-63(69)55-41-37-51-53-39-43-57-62-58(44-40-54(60(53)62)52-38-42-56(64(67)70)61(55)59(51)52)66(72)68(65(57)71)48-46-50(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,49-50H,5-36,45-48H2,1-4H3
• InChIKey: SYENFNDCEHEQHC-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.76
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione?

The IUPAC name of 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione (CID 134574155) is 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione.

What is the SMILES notation for 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione?

The canonical SMILES for 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione is CCCCCCCCCCC(CCCCCCCC)CCN1C(=S)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=S)c64)C(=S)N(CCC(CCCCCCCC)CCCCCCCCCC)C5=S.

What is the InChIKey of 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione?

The InChIKey is SYENFNDCEHEQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94N2S4/c1-5-9-13-17-21-23-27-31-35-49(33-29-25-19-15-11-7-3)45-47-67-63(69)55-41-37-51-53-39-43-57-62-58(44-40-54(60(53)62)52-38-42-56(64(67)70)61(55)59(51)52)66(72)68(65(57)71)48-46-50(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-44,49-50H,5-36,45-48H2,1-4H3.

What are the key properties of 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione?

7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione has a molecular weight of 1043.76 g/mol, XLogP of 21.65, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione is sourced from PubChem (CID 134574155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).