2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

C36H22N8O2S4 — CID 164998024

About 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 164998024) has the molecular formula C36H22N8O2S4 and a molecular weight of 726.89 g/mol. Its IUPAC name is 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

• Compound Name: 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• PubChem CID: 164998024
• Molecular Formula: C36H22N8O2S4
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.07
• IUPAC Name: 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
• SMILES: [C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc45)=CC3C=2)s1)[N+]#[C-]
• InChI: InChI=1S/C36H22N8O2S4/c1-39-36(40-2)42-31-14-27(46-6)35(50-31)29-12-25-33(48-29)21-8-18-9-22-20(7-17(18)10-23(21)44(25)4)32-24(43(22)3)11-28(47-32)34-26(45-5)13-30(49-34)41-19(15-37)16-38/h7-14,17-18H,3-6H3
• InChIKey: AHVHJKUIZFEODL-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 109.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The IUPAC name of 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (CID 164998024) is 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

What is the SMILES notation for 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The canonical SMILES for 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is [C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc45)=CC3C=2)s1)[N+]#[C-].

What is the InChIKey of 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

The InChIKey is AHVHJKUIZFEODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N8O2S4/c1-39-36(40-2)42-31-14-27(46-6)35(50-31)29-12-25-33(48-29)21-8-18-9-22-20(7-17(18)10-23(21)44(25)4)32-24(43(22)3)11-28(47-32)34-26(45-5)13-30(49-34)41-19(15-37)16-38/h7-14,17-18H,3-6H3.

What are the key properties of 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?

2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 726.89 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 164998024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).