9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile

C55H38N4 — CID 159895253

About 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile

9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile (PubChem CID 159895253) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
• PubChem CID: 159895253
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
• SMILES: CC1(C)c2ccc(-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)cc2-c2c(C#N)cccc21
• InChI: InChI=1S/C55H38N4/c1-55(2)49-31-30-44(34-48(49)51-47(35-56)20-11-21-50(51)55)40-24-22-39(23-25-40)43-17-10-19-46(33-43)54-58-52(41-28-26-38(27-29-41)36-12-5-3-6-13-36)57-53(59-54)45-18-9-16-42(32-45)37-14-7-4-8-15-37/h3-34H,1-2H3
• InChIKey: NVGJHEKVDGNBGD-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile?

The IUPAC name of 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile (CID 159895253) is 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile?

The canonical SMILES for 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile is CC1(C)c2ccc(-c3ccc(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)cc2-c2c(C#N)cccc21.

What is the InChIKey of 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile?

The InChIKey is NVGJHEKVDGNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)49-31-30-44(34-48(49)51-47(35-56)20-11-21-50(51)55)40-24-22-39(23-25-40)43-17-10-19-46(33-43)54-58-52(41-28-26-38(27-29-41)36-12-5-3-6-13-36)57-53(59-54)45-18-9-16-42(32-45)37-14-7-4-8-15-37/h3-34H,1-2H3.

What are the key properties of 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile?

9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile has a molecular weight of 754.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile is sourced from PubChem (CID 159895253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).