4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile

C55H31N5O2 — CID 146666549

About 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile

4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile (PubChem CID 146666549) has the molecular formula C55H31N5O2 and a molecular weight of 793.89 g/mol. Its IUPAC name is 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 146666549
• Molecular Formula: C55H31N5O2
• Molecular Weight: 793.89 g/mol
• Exact Mass: 793.25
• IUPAC Name: 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)c4ccccc24)Oc2cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc2O3)c2ccccc12
• InChI: InChI=1S/C55H31N5O2/c56-32-39-23-26-45(43-17-9-7-15-41(39)43)47-30-51-52(31-48(47)46-27-24-40(33-57)42-16-8-10-18-44(42)46)62-50-29-38(25-28-49(50)61-51)55-59-53(36-13-5-2-6-14-36)58-54(60-55)37-21-19-35(20-22-37)34-11-3-1-4-12-34/h1-31H
• InChIKey: KDOTUGMFRXCBSU-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 104.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.89
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile (CID 146666549) is 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)c4ccccc24)Oc2cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)ccc2O3)c2ccccc12.

What is the InChIKey of 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile?

The InChIKey is KDOTUGMFRXCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N5O2/c56-32-39-23-26-45(43-17-9-7-15-41(39)43)47-30-51-52(31-48(47)46-27-24-40(33-57)42-16-8-10-18-44(42)46)62-50-29-38(25-28-49(50)61-51)55-59-53(36-13-5-2-6-14-36)58-54(60-55)37-21-19-35(20-22-37)34-11-3-1-4-12-34/h1-31H.

What are the key properties of 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile?

4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile has a molecular weight of 793.89 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanonaphthalen-1-yl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzo-p-dioxin-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146666549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).