2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C56H39N5 — CID 154614028

About 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 154614028) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 154614028
• Molecular Formula: C56H39N5
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.32
• IUPAC Name: 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2cc(-c3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)nc(-c4ccccc4)n3)ccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C56H39N5/c1-56(2)48-34-44(28-29-46(48)47-32-41-22-12-13-23-42(41)33-49(47)56)51-35-50(57-52(58-51)36-16-6-3-7-17-36)43-26-14-24-39(30-43)40-25-15-27-45(31-40)55-60-53(37-18-8-4-9-19-37)59-54(61-55)38-20-10-5-11-21-38/h3-35H,1-2H3
• InChIKey: AFWJNFZLADXKDN-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 154614028) is 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)nc(-c4ccccc4)n3)ccc2-c2cc3ccccc3cc21.

What is the InChIKey of 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is AFWJNFZLADXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5/c1-56(2)48-34-44(28-29-46(48)47-32-41-22-12-13-23-42(41)33-49(47)56)51-35-50(57-52(58-51)36-16-6-3-7-17-36)43-26-14-24-39(30-43)40-25-15-27-45(31-40)55-60-53(37-18-8-4-9-19-37)59-54(61-55)38-20-10-5-11-21-38/h3-35H,1-2H3.

What are the key properties of 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 781.96 g/mol, XLogP of 13.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 154614028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).