2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile

C35H23N3S3 — CID 147205390

About 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 147205390) has the molecular formula C35H23N3S3 and a molecular weight of 581.79 g/mol. Its IUPAC name is 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 147205390
• Molecular Formula: C35H23N3S3
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.11
• IUPAC Name: 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc3cc(-c4ccc(C=C(C#N)C#N)s4)sc3c21
• InChI: InChI=1S/C35H23N3S3/c1-35(2)28-18-25(38(23-9-5-3-6-10-23)24-11-7-4-8-12-24)13-15-27(28)33-32(35)34-31(41-33)19-30(40-34)29-16-14-26(39-29)17-22(20-36)21-37/h3-19H,1-2H3
• InChIKey: CEDXEUXDWITKLA-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 50.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 147205390) is 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc3cc(-c4ccc(C=C(C#N)C#N)s4)sc3c21.

What is the InChIKey of 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is CEDXEUXDWITKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3S3/c1-35(2)28-18-25(38(23-9-5-3-6-10-23)24-11-7-4-8-12-24)13-15-27(28)33-32(35)34-31(41-33)19-30(40-34)29-16-14-26(39-29)17-22(20-36)21-37/h3-19H,1-2H3.

What are the key properties of 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 581.79 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 147205390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).