2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione

C78H66N4O2 — CID 102353229

About 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione

2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione (PubChem CID 102353229) has the molecular formula C78H66N4O2 and a molecular weight of 1091.41 g/mol. Its IUPAC name is 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 102353229
• Molecular Formula: C78H66N4O2
• Molecular Weight: 1091.41 g/mol
• Exact Mass: 1090.52
• IUPAC Name: 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCCCCCCCN1C(=O)c2cccc3c(N(c4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)cc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)cc4)ccc(c23)C1=O
• InChI: InChI=1S/C78H66N4O2/c1-2-3-4-5-6-7-8-19-55-79-77(83)71-34-22-33-70-75(54-53-72(76(70)71)78(79)84)82(66-49-41-58(42-50-66)56-37-45-64(46-38-56)80(62-27-11-9-12-28-62)73-35-20-25-60-23-15-17-31-68(60)73)67-51-43-59(44-52-67)57-39-47-65(48-40-57)81(63-29-13-10-14-30-63)74-36-21-26-61-24-16-18-32-69(61)74/h9-18,20-54H,2-8,19,55H2,1H3
• InChIKey: SEYFXTBGZGWUSI-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 47.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.41
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione (CID 102353229) is 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione is CCCCCCCCCCN1C(=O)c2cccc3c(N(c4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)cc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc67)cc5)cc4)ccc(c23)C1=O.

What is the InChIKey of 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione?

The InChIKey is SEYFXTBGZGWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66N4O2/c1-2-3-4-5-6-7-8-19-55-79-77(83)71-34-22-33-70-75(54-53-72(76(70)71)78(79)84)82(66-49-41-58(42-50-66)56-37-45-64(46-38-56)80(62-27-11-9-12-28-62)73-35-20-25-60-23-15-17-31-68(60)73)67-51-43-59(44-52-67)57-39-47-65(48-40-57)81(63-29-13-10-14-30-63)74-36-21-26-61-24-16-18-32-69(61)74/h9-18,20-54H,2-8,19,55H2,1H3.

What are the key properties of 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione?

2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1091.41 g/mol, XLogP of 21.63, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).