(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile

C51H46N4O2 — CID 59700494

About (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 59700494) has the molecular formula C51H46N4O2 and a molecular weight of 746.96 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile
• PubChem CID: 59700494
• Molecular Formula: C51H46N4O2
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.36
• IUPAC Name: (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1
• InChI: InChI=1S/C51H46N4O2/c1-50(2)27-29-54-30-28-51(3,4)47-48(54)44(50)33-37(49(47)56-6)22-26-42-32-38(45(34-52)53-5)31-41(57-42)25-21-35-19-23-40(24-20-35)55(39-15-8-7-9-16-39)46-18-12-14-36-13-10-11-17-43(36)46/h7-26,31-33H,27-30H2,1-4,6H3/b25-21+,26-22+,45-38-
• InChIKey: OKEAYSKDUUMRDW-ZURGGIGCSA-N
• XLogP: 12.71
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile (CID 59700494) is (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)OC(/C=C/c2cc3c4c(c2OC)C(C)(C)CCN4CCC3(C)C)=C1.

What is the InChIKey of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile?

The InChIKey is OKEAYSKDUUMRDW-ZURGGIGCSA-N. The full InChI is InChI=1S/C51H46N4O2/c1-50(2)27-29-54-30-28-51(3,4)47-48(54)44(50)33-37(49(47)56-6)22-26-42-32-38(45(34-52)53-5)31-41(57-42)25-21-35-19-23-40(24-20-35)55(39-15-8-7-9-16-39)46-18-12-14-36-13-10-11-17-43(36)46/h7-26,31-33H,27-30H2,1-4,6H3/b25-21+,26-22+,45-38-.

What are the key properties of (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile?

(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 746.96 g/mol, XLogP of 12.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59700494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).