2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C78H110N4O2S8Si2 — CID 162473905

About 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 162473905) has the molecular formula C78H110N4O2S8Si2 and a molecular weight of 1448.47 g/mol. Its IUPAC name is 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

• Compound Name: 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• PubChem CID: 162473905
• Molecular Formula: C78H110N4O2S8Si2
• Molecular Weight: 1448.47 g/mol
• Exact Mass: 1446.59
• IUPAC Name: 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• SMILES: CCCCCCOc1cc(-c2cc3c(s2)-c2sc(CCCCCC)cc2[Si]3(CCCCCC)CCCCCC)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)-c4sc(CCCCCC)cc4[Si]5(CCCCCC)CCCCCC)cc3OCCCCCC)c3nsnc13)N=S=N2
• InChI: InChI=1S/C78H110N4O2S8Si2/c1-9-17-25-33-41-55-49-63-75(85-55)77-65(93(63,45-37-29-21-13-5)46-38-30-22-14-6)53-61(89-77)59-51-57(83-43-35-27-19-11-3)73(87-59)67-69-71(81-91-79-69)68(72-70(67)80-92-82-72)74-58(84-44-36-28-20-12-4)52-60(88-74)62-54-66-78(90-62)76-64(50-56(86-76)42-34-26-18-10-2)94(66,47-39-31-23-15-7)48-40-32-24-16-8/h49-54H,9-48H2,1-8H3
• InChIKey: ZYZKLJAMYWPOOF-UHFFFAOYSA-N
• XLogP: 27.03
• TPSA: 68.96 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.47
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The IUPAC name of 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 162473905) is 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

What is the SMILES notation for 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The canonical SMILES for 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is CCCCCCOc1cc(-c2cc3c(s2)-c2sc(CCCCCC)cc2[Si]3(CCCCCC)CCCCCC)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)-c4sc(CCCCCC)cc4[Si]5(CCCCCC)CCCCCC)cc3OCCCCCC)c3nsnc13)N=S=N2.

What is the InChIKey of 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The InChIKey is ZYZKLJAMYWPOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H110N4O2S8Si2/c1-9-17-25-33-41-55-49-63-75(85-55)77-65(93(63,45-37-29-21-13-5)46-38-30-22-14-6)53-61(89-77)59-51-57(83-43-35-27-19-11-3)73(87-59)67-69-71(81-91-79-69)68(72-70(67)80-92-82-72)74-58(84-44-36-28-20-12-4)52-60(88-74)62-54-66-78(90-62)76-64(50-56(86-76)42-34-26-18-10-2)94(66,47-39-31-23-15-7)48-40-32-24-16-8/h49-54H,9-48H2,1-8H3.

What are the key properties of 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 1448.47 g/mol, XLogP of 27.03, 46 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 162473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).