9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile

C54H36N6 — CID 171422071

About 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile (PubChem CID 171422071) has the molecular formula C54H36N6 and a molecular weight of 768.92 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile
• PubChem CID: 171422071
• Molecular Formula: C54H36N6
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.30
• IUPAC Name: 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3)cc21
• InChI: InChI=1S/C54H36N6/c1-54(2)47-27-34(33-55)17-20-43(47)44-21-18-37(32-48(44)54)40-28-39(35-23-25-56-26-24-35)29-41(30-40)53-58-51(36-11-5-3-6-12-36)57-52(59-53)38-19-22-50-46(31-38)45-15-9-10-16-49(45)60(50)42-13-7-4-8-14-42/h3-32H,1-2H3
• InChIKey: YZJLRGCADUDQMI-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile (CID 171422071) is 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccncc4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c3)cc21.

What is the InChIKey of 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile?

The InChIKey is YZJLRGCADUDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6/c1-54(2)47-27-34(33-55)17-20-43(47)44-21-18-37(32-48(44)54)40-28-39(35-23-25-56-26-24-35)29-41(30-40)53-58-51(36-11-5-3-6-12-36)57-52(59-53)38-19-22-50-46(31-38)45-15-9-10-16-49(45)60(50)42-13-7-4-8-14-42/h3-32H,1-2H3.

What are the key properties of 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile?

9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile has a molecular weight of 768.92 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-5-pyridin-4-ylphenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171422071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).