2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine

C62H38F2N4 — CID 145277051

About 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine

2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine (PubChem CID 145277051) has the molecular formula C62H38F2N4 and a molecular weight of 877.01 g/mol. Its IUPAC name is 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine
• PubChem CID: 145277051
• Molecular Formula: C62H38F2N4
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.31
• IUPAC Name: 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine
• SMILES: FC1(F)c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5c(c4)C=CCC=C5)n3)cc2-c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21
• InChI: InChI=1S/C62H38F2N4/c63-62(64)54-28-26-48(58-36-56(46-22-18-39-11-4-7-15-42(39)30-46)65-60(67-58)50-24-20-38-10-2-1-3-14-44(38)32-50)34-52(54)53-35-49(27-29-55(53)62)59-37-57(47-23-19-40-12-5-8-16-43(40)31-47)66-61(68-59)51-25-21-41-13-6-9-17-45(41)33-51/h2-37H,1H2
• InChIKey: SNSAYYCMKBRXGV-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine?

The IUPAC name of 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine (CID 145277051) is 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine.

What is the SMILES notation for 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine?

The canonical SMILES for 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine is FC1(F)c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5c(c4)C=CCC=C5)n3)cc2-c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21.

What is the InChIKey of 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine?

The InChIKey is SNSAYYCMKBRXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38F2N4/c63-62(64)54-28-26-48(58-36-56(46-22-18-39-11-4-7-15-42(39)30-46)65-60(67-58)50-24-20-38-10-2-1-3-14-44(38)32-50)34-52(54)53-35-49(27-29-55(53)62)59-37-57(47-23-19-40-12-5-8-16-43(40)31-47)66-61(68-59)51-25-21-41-13-6-9-17-45(41)33-51/h2-37H,1H2.

What are the key properties of 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine?

2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine has a molecular weight of 877.01 g/mol, XLogP of 16.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7H-benzo[7]annulen-3-yl)-4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-6-naphthalen-2-ylpyrimidine is sourced from PubChem (CID 145277051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).