4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline

C64H43N — CID 118027309

About 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline

4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline (PubChem CID 118027309) has the molecular formula C64H43N and a molecular weight of 826.06 g/mol. Its IUPAC name is 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline
• PubChem CID: 118027309
• Molecular Formula: C64H43N
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.34
• IUPAC Name: 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline
• SMILES: C(=C/c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)c2ccccc12)\c1ccc(-c2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C64H43N/c1-3-20-48(21-4-1)65(49-22-5-2-6-23-49)50-40-36-47(37-41-50)63-58-29-13-15-31-60(58)64(61-32-16-14-30-59(61)63)62-43-39-46(53-26-10-12-28-56(53)62)35-34-45-38-42-57(54-27-11-9-25-52(45)54)55-33-17-19-44-18-7-8-24-51(44)55/h1-43H/b35-34+
• InChIKey: GKJKZJVMXATKGJ-XAHDOWKMSA-N
• XLogP: 18.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline (CID 118027309) is 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline is C(=C/c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc23)c2ccccc12)\c1ccc(-c2cccc3ccccc23)c2ccccc12.

What is the InChIKey of 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline?

The InChIKey is GKJKZJVMXATKGJ-XAHDOWKMSA-N. The full InChI is InChI=1S/C64H43N/c1-3-20-48(21-4-1)65(49-22-5-2-6-23-49)50-40-36-47(37-41-50)63-58-29-13-15-31-60(58)64(61-32-16-14-30-59(61)63)62-43-39-46(53-26-10-12-28-56(53)62)35-34-45-38-42-57(54-27-11-9-25-52(45)54)55-33-17-19-44-18-7-8-24-51(44)55/h1-43H/b35-34+.

What are the key properties of 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline?

4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline has a molecular weight of 826.06 g/mol, XLogP of 18.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[4-[(E)-2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]-N,N-diphenylaniline is sourced from PubChem (CID 118027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).