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

C₃₆H₂₄N₆O₂S₈ — CID 166817503

About 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 166817503) has the molecular formula C₃₆H₂₄N₆O₂S₈ and a molecular weight of 829.16 g/mol. Its IUPAC name is 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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: 166817503
• Molecular Formula: C₃₆H₂₄N₆O₂S₈
• Molecular Weight: 829.16 g/mol
• Exact Mass: 827.97
• IUPAC Name: 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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: COc1cc(-c2cc3c(s2)c2sc(C)cc2n3C)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)c4sc(C)cc4n5C)cc3OC)c3nsnc13)N=S=N2
• InChI: InChI=1S/C36H24N6O2S8/c1-13-7-15-31(45-13)33-17(41(15)3)9-21(47-33)23-11-19(43-5)35(49-23)25-27-29(39-51-37-27)26(30-28(25)38-52-40-30)36-20(44-6)12-24(50-36)22-10-18-34(48-22)32-16(42(18)4)8-14(2)46-32/h7-12H,1-6H3
• InChIKey: MSVCOMSYTZWMRJ-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 78.82 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.16
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 166817503) is 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 COc1cc(-c2cc3c(s2)c2sc(C)cc2n3C)sc1-c1c2c(c(-c3sc(-c4cc5c(s4)c4sc(C)cc4n5C)cc3OC)c3nsnc13)N=S=N2.

What is the InChIKey of 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 MSVCOMSYTZWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6O2S8/c1-13-7-15-31(45-13)33-17(41(15)3)9-21(47-33)23-11-19(43-5)35(49-23)25-27-29(39-51-37-27)26(30-28(25)38-52-40-30)36-20(44-6)12-24(50-36)22-10-18-34(48-22)32-16(42(18)4)8-14(2)46-32/h7-12H,1-6H3.

What are the key properties of 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 829.16 g/mol, XLogP of 13.38, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis[5-(7,10-dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3-methoxythiophen-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 166817503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166817503 — identifiers, structure, computed properties (public domain)

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