3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile

C100H52N12 — CID 167563836

About 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile

3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile (PubChem CID 167563836) has the molecular formula C100H52N12 and a molecular weight of 1421.60 g/mol. Its IUPAC name is 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile.

Molecular Properties

• Compound Name: 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile
• PubChem CID: 167563836
• Molecular Formula: C100H52N12
• Molecular Weight: 1421.60 g/mol
• Exact Mass: 1420.44
• IUPAC Name: 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile
• SMILES: Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.[C-]#[N+]c1cc(C)c2c(C#N)ccc3c4ccc(C#N)c5c(C)ccc(c1c23)c54
• InChI: InChI=1S/4C25H13N3/c1-13-4-7-19-23-17(8-5-15(11-26)21(13)23)18-9-6-16(12-27)22-14(2)10-20(28-3)24(19)25(18)22;1-13-3-6-20-23-17(12-28)9-14(2)22-16(11-27)5-8-19(25(22)23)18-7-4-15(10-26)21(13)24(18)20;2*1-13-3-6-18-19-7-4-14(2)22-16(11-27)9-17(12-28)23(25(19)22)20-8-5-15(10-26)21(13)24(18)20/h4-10H,1-2H3;3*3-9H,1-2H3
• InChIKey: FACWBVWSMIRXCT-UHFFFAOYSA-N
• XLogP: 24.56
• TPSA: 266.05 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.60
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile?

The IUPAC name of 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile (CID 167563836) is 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile.

What is the SMILES notation for 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile?

The canonical SMILES for 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile is Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.[C-]#[N+]c1cc(C)c2c(C#N)ccc3c4ccc(C#N)c5c(C)ccc(c1c23)c54.

What is the InChIKey of 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile?

The InChIKey is FACWBVWSMIRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H13N3/c1-13-4-7-19-23-17(8-5-15(11-26)21(13)23)18-9-6-16(12-27)22-14(2)10-20(28-3)24(19)25(18)22;1-13-3-6-20-23-17(12-28)9-14(2)22-16(11-27)5-8-19(25(22)23)18-7-4-15(10-26)21(13)24(18)20;2*1-13-3-6-18-19-7-4-14(2)22-16(11-27)9-17(12-28)23(25(19)22)20-8-5-15(10-26)21(13)24(18)20/h4-10H,1-2H3;3*3-9H,1-2H3.

What are the key properties of 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile?

3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile has a molecular weight of 1421.60 g/mol, XLogP of 24.56, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile is sourced from PubChem (CID 167563836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).