2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile

C60H42N8 — CID 59757657

About 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile (PubChem CID 59757657) has the molecular formula C60H42N8 and a molecular weight of 875.05 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile
• PubChem CID: 59757657
• Molecular Formula: C60H42N8
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.35
• IUPAC Name: 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=c1c2c(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)n(CC)c(=C(C#N)C#N)c2c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)n1CC
• InChI: InChI=1S/C60H42N8/c1-5-65-57(44-33-37-49(38-34-44)68(47-25-11-8-12-26-47)53-30-18-22-42-20-14-16-28-51(42)53)55-54(58(65)45(39-61)40-62)56(66(6-2)59(55)60(63-3)64-4)43-31-35-48(36-32-43)67(46-23-9-7-10-24-46)52-29-17-21-41-19-13-15-27-50(41)52/h7-38H,5-6H2,1-2H3
• InChIKey: RVXLZJWDJUDNMS-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile (CID 59757657) is 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile.

What is the SMILES notation for 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile?

The canonical SMILES for 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1c2c(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)n(CC)c(=C(C#N)C#N)c2c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)n1CC.

What is the InChIKey of 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile?

The InChIKey is RVXLZJWDJUDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N8/c1-5-65-57(44-33-37-49(38-34-44)68(47-25-11-8-12-26-47)53-30-18-22-42-20-14-16-28-51(42)53)55-54(58(65)45(39-61)40-62)56(66(6-2)59(55)60(63-3)64-4)43-31-35-48(36-32-43)67(46-23-9-7-10-24-46)52-29-17-21-41-19-13-15-27-50(41)52/h7-38H,5-6H2,1-2H3.

What are the key properties of 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile?

2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile has a molecular weight of 875.05 g/mol, XLogP of 14.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-2,5-diethyl-1,4-bis[4-(N-naphthalen-1-ylanilino)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]propanedinitrile is sourced from PubChem (CID 59757657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).