2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile

C35H26N4S — CID 138500687

About 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile (PubChem CID 138500687) has the molecular formula C35H26N4S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile
• PubChem CID: 138500687
• Molecular Formula: C35H26N4S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile
• SMILES: Cc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(/C=C/C=C(C#N)C#N)sc2-3)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C35H26N4S/c1-23-11-14-27(15-12-23)39(28-16-13-25-8-4-5-9-26(25)17-28)29-18-31-33(38-22-29)34-32(35(31,2)3)19-30(40-34)10-6-7-24(20-36)21-37/h4-19,22H,1-3H3/b10-6+
• InChIKey: MOSAFAPHTOKCAS-UXBLZVDNSA-N
• XLogP: 9.37
• TPSA: 63.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile?

The IUPAC name of 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile (CID 138500687) is 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile.

What is the SMILES notation for 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile?

The canonical SMILES for 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile is Cc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(/C=C/C=C(C#N)C#N)sc2-3)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile?

The InChIKey is MOSAFAPHTOKCAS-UXBLZVDNSA-N. The full InChI is InChI=1S/C35H26N4S/c1-23-11-14-27(15-12-23)39(28-16-13-25-8-4-5-9-26(25)17-28)29-18-31-33(38-22-29)34-32(35(31,2)3)19-30(40-34)10-6-7-24(20-36)21-37/h4-19,22H,1-3H3/b10-6+.

What are the key properties of 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile?

2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 534.69 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 138500687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).