4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile

C58H34N4 — CID 165376112

About 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile

4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile (PubChem CID 165376112) has the molecular formula C58H34N4 and a molecular weight of 786.94 g/mol. Its IUPAC name is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
• PubChem CID: 165376112
• Molecular Formula: C58H34N4
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.28
• IUPAC Name: 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4c(ccc(-c5cccc6c(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)cccc56)c24)-c2ccccc2-3)c2ccccc12
• InChI: InChI=1S/C58H34N4/c59-35-40-29-30-49(43-18-8-7-17-42(40)43)53-34-33-51-47-20-10-9-19-46(47)50-31-32-52(55(53)54(50)51)48-24-12-22-44-41(21-11-23-45(44)48)36-25-27-39(28-26-36)58-61-56(37-13-3-1-4-14-37)60-57(62-58)38-15-5-2-6-16-38/h1-34H
• InChIKey: SHWBAECUCGZTRD-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile (CID 165376112) is 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5cccc6c(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)cccc56)c24)-c2ccccc2-3)c2ccccc12.

What is the InChIKey of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile?

The InChIKey is SHWBAECUCGZTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4/c59-35-40-29-30-49(43-18-8-7-17-42(40)43)53-34-33-51-47-20-10-9-19-46(47)50-31-32-52(55(53)54(50)51)48-24-12-22-44-41(21-11-23-45(44)48)36-25-27-39(28-26-36)58-61-56(37-13-3-1-4-14-37)60-57(62-58)38-15-5-2-6-16-38/h1-34H.

What are the key properties of 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile?

4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile has a molecular weight of 786.94 g/mol, XLogP of 14.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 165376112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).