4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile

C61H35N5O — CID 167057063

About 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile

4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile (PubChem CID 167057063) has the molecular formula C61H35N5O and a molecular weight of 853.99 g/mol. Its IUPAC name is 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile
• PubChem CID: 167057063
• Molecular Formula: C61H35N5O
• Molecular Weight: 853.99 g/mol
• Exact Mass: 853.28
• IUPAC Name: 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4cccnc34)cc2)c2ccccc12
• InChI: InChI=1S/C61H35N5O/c62-36-43-28-29-45(46-17-5-4-16-44(43)46)37-23-25-38(26-24-37)53-35-54-48-19-7-6-18-47(48)52(34-55(54)51-21-11-31-63-58(51)53)40-14-10-15-41(32-40)60-64-59(39-12-2-1-3-13-39)65-61(66-60)42-27-30-50-49-20-8-9-22-56(49)67-57(50)33-42/h1-35H
• InChIKey: ABOQEHZNPSKSHW-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 88.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.99
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile (CID 167057063) is 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4cccnc34)cc2)c2ccccc12.

What is the InChIKey of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile?

The InChIKey is ABOQEHZNPSKSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N5O/c62-36-43-28-29-45(46-17-5-4-16-44(43)46)37-23-25-38(26-24-37)53-35-54-48-19-7-6-18-47(48)52(34-55(54)51-21-11-31-63-58(51)53)40-14-10-15-41(32-40)60-64-59(39-12-2-1-3-13-39)65-61(66-60)42-27-30-50-49-20-8-9-22-56(49)67-57(50)33-42/h1-35H.

What are the key properties of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile?

4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile has a molecular weight of 853.99 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167057063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).