3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline

C66H47N — CID 123173987

About 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline

3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline (PubChem CID 123173987) has the molecular formula C66H47N and a molecular weight of 854.11 g/mol. Its IUPAC name is 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline
• PubChem CID: 123173987
• Molecular Formula: C66H47N
• Molecular Weight: 854.11 g/mol
• Exact Mass: 853.37
• IUPAC Name: 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline
• SMILES: Cc1cccc(N(c2ccc(-c3c4ccccc4c(-c4ccc(C=Cc5ccc(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c4ccccc34)cc2)c2cccc(C)c2)c1
• InChI: InChI=1S/C66H47N/c1-44-16-13-20-51(42-44)67(52-21-14-17-45(2)43-52)50-38-34-49(35-39-50)65-60-27-9-11-29-62(60)66(63-30-12-10-28-61(63)65)64-41-37-48(55-24-6-8-26-58(55)64)33-32-47-36-40-59(56-25-7-5-23-54(47)56)57-31-15-19-46-18-3-4-22-53(46)57/h3-43H,1-2H3
• InChIKey: KGLWUSOFIRMNGF-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.11
LogP ≤ 5	18.71
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 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline?

The IUPAC name of 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline (CID 123173987) is 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline.

What is the SMILES notation for 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline?

The canonical SMILES for 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline is Cc1cccc(N(c2ccc(-c3c4ccccc4c(-c4ccc(C=Cc5ccc(-c6cccc7ccccc67)c6ccccc56)c5ccccc45)c4ccccc34)cc2)c2cccc(C)c2)c1.

What is the InChIKey of 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline?

The InChIKey is KGLWUSOFIRMNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N/c1-44-16-13-20-51(42-44)67(52-21-14-17-45(2)43-52)50-38-34-49(35-39-50)65-60-27-9-11-29-62(60)66(63-30-12-10-28-61(63)65)64-41-37-48(55-24-6-8-26-58(55)64)33-32-47-36-40-59(56-25-7-5-23-54(47)56)57-31-15-19-46-18-3-4-22-53(46)57/h3-43H,1-2H3.

What are the key properties of 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline?

3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline has a molecular weight of 854.11 g/mol, XLogP of 18.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(3-methylphenyl)-N-[4-[10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]naphthalen-1-yl]anthracen-9-yl]phenyl]aniline is sourced from PubChem (CID 123173987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).