9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene

C36H34S8 — CID 102472030

About 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene

9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene (PubChem CID 102472030) has the molecular formula C36H34S8 and a molecular weight of 723.20 g/mol. Its IUPAC name is 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene.

Molecular Properties

• Compound Name: 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene
• PubChem CID: 102472030
• Molecular Formula: C36H34S8
• Molecular Weight: 723.20 g/mol
• Exact Mass: 722.04
• IUPAC Name: 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene
• SMILES: CCCCSC1=C(SCCCC)SC(=C2SC3=C(SCc4cc5c(cc4CS3)C3c4ccccc4C5c4ccccc43)S2)S1
• InChI: InChI=1S/C36H34S8/c1-3-5-15-37-31-32(38-16-6-4-2)42-35(41-31)36-43-33-34(44-36)40-20-22-18-28-27(17-21(22)19-39-33)29-23-11-7-8-12-24(23)30(28)26-14-10-9-13-25(26)29/h7-14,17-18,29-30H,3-6,15-16,19-20H2,1-2H3
• InChIKey: GCWBLAKXWVWITE-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.20
LogP ≤ 5	13.56
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 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene?

The IUPAC name of 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene (CID 102472030) is 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene.

What is the SMILES notation for 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene?

The canonical SMILES for 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene is CCCCSC1=C(SCCCC)SC(=C2SC3=C(SCc4cc5c(cc4CS3)C3c4ccccc4C5c4ccccc43)S2)S1.

What is the InChIKey of 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene?

The InChIKey is GCWBLAKXWVWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34S8/c1-3-5-15-37-31-32(38-16-6-4-2)42-35(41-31)36-43-33-34(44-36)40-20-22-18-28-27(17-21(22)19-39-33)29-23-11-7-8-12-24(23)30(28)26-14-10-9-13-25(26)29/h7-14,17-18,29-30H,3-6,15-16,19-20H2,1-2H3.

What are the key properties of 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene?

9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene has a molecular weight of 723.20 g/mol, XLogP of 13.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene is sourced from PubChem (CID 102472030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).