N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine

C64H44N2 — CID 59987803

About N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine

N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine (PubChem CID 59987803) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine
• PubChem CID: 59987803
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine
• SMILES: C(=Cc1ccc(N(c2ccc(-c3cc4c5ccccc5c(-c5ccc(Nc6cccc7ccccc67)cc5)cc4c4ccccc34)cc2)c2cccc3ccccc23)cc1)c1ccccc1
• InChI: InChI=1S/C64H44N2/c1-2-14-44(15-3-1)28-29-45-30-38-51(39-31-45)66(64-27-13-19-47-17-5-7-21-54(47)64)52-40-34-49(35-41-52)60-43-62-57-24-10-8-22-55(57)59(42-61(62)58-25-11-9-23-56(58)60)48-32-36-50(37-33-48)65-63-26-12-18-46-16-4-6-20-53(46)63/h1-43,65H
• InChIKey: MSLZDYWXHVQPGH-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine?

The IUPAC name of N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine (CID 59987803) is N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine.

What is the SMILES notation for N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine?

The canonical SMILES for N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine is C(=Cc1ccc(N(c2ccc(-c3cc4c5ccccc5c(-c5ccc(Nc6cccc7ccccc67)cc5)cc4c4ccccc34)cc2)c2cccc3ccccc23)cc1)c1ccccc1.

What is the InChIKey of N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine?

The InChIKey is MSLZDYWXHVQPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-2-14-44(15-3-1)28-29-45-30-38-51(39-31-45)66(64-27-13-19-47-17-5-7-21-54(47)64)52-40-34-49(35-41-52)60-43-62-57-24-10-8-22-55(57)59(42-61(62)58-25-11-9-23-56(58)60)48-32-36-50(37-33-48)65-63-26-12-18-46-16-4-6-20-53(46)63/h1-43,65H.

What are the key properties of N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine?

N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine has a molecular weight of 841.07 g/mol, XLogP of 18.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[12-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]chrysen-6-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 59987803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).