N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine

C58H46FN5O — CID 123616632

About N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine

N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine (PubChem CID 123616632) has the molecular formula C58H46FN5O and a molecular weight of 848.04 g/mol. Its IUPAC name is N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine
• PubChem CID: 123616632
• Molecular Formula: C58H46FN5O
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.37
• IUPAC Name: N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine
• SMILES: COc1cc(N(c2ccc(C)cc2)c2ccc(C=CC=C(c3ccncc3)c3ccncc3)c3cc(-c4cccc(F)c4)ccc23)ccc1C=C(c1ccnc(C)c1)c1ccnc(C)c1
• InChI: InChI=1S/C58H46FN5O/c1-39-11-16-51(17-12-39)64(52-18-13-49(58(38-52)65-4)37-55(47-25-31-62-40(2)33-47)48-26-32-63-41(3)34-48)57-20-15-42(56-36-46(14-19-54(56)57)45-8-5-9-50(59)35-45)7-6-10-53(43-21-27-60-28-22-43)44-23-29-61-30-24-44/h5-38H,1-4H3
• InChIKey: BVORMLJVZKNFFP-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 64.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine (CID 123616632) is N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine is COc1cc(N(c2ccc(C)cc2)c2ccc(C=CC=C(c3ccncc3)c3ccncc3)c3cc(-c4cccc(F)c4)ccc23)ccc1C=C(c1ccnc(C)c1)c1ccnc(C)c1.

What is the InChIKey of N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine?

The InChIKey is BVORMLJVZKNFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46FN5O/c1-39-11-16-51(17-12-39)64(52-18-13-49(58(38-52)65-4)37-55(47-25-31-62-40(2)33-47)48-26-32-63-41(3)34-48)57-20-15-42(56-36-46(14-19-54(56)57)45-8-5-9-50(59)35-45)7-6-10-53(43-21-27-60-28-22-43)44-23-29-61-30-24-44/h5-38H,1-4H3.

What are the key properties of N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine?

N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine has a molecular weight of 848.04 g/mol, XLogP of 14.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,2-bis(2-methyl-4-pyridinyl)ethenyl]-3-methoxyphenyl]-4-(4,4-dipyridin-4-ylbuta-1,3-dienyl)-6-(3-fluorophenyl)-N-(4-methylphenyl)naphthalen-1-amine is sourced from PubChem (CID 123616632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).