6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine

C48H40F2N4 — CID 145277064

About 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine

6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine (PubChem CID 145277064) has the molecular formula C48H40F2N4 and a molecular weight of 710.87 g/mol. Its IUPAC name is 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine.

Molecular Properties

• Compound Name: 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
• PubChem CID: 145277064
• Molecular Formula: C48H40F2N4
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.32
• IUPAC Name: 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
• SMILES: CC1C(c2ccc3c(c2)C(F)(F)c2cc(C4=CC(c5ccccc5)N(C)C(c5ccccc5)=N4)ccc2-3)N=C(c2ccccc2)N(C)C1c1ccccc1
• InChI: InChI=1S/C48H40F2N4/c1-31-44(52-47(35-22-14-7-15-23-35)54(3)45(31)33-18-10-5-11-19-33)37-25-27-39-38-26-24-36(28-40(38)48(49,50)41(39)29-37)42-30-43(32-16-8-4-9-17-32)53(2)46(51-42)34-20-12-6-13-21-34/h4-31,43-45H,1-3H3
• InChIKey: FRPNQQYUVLPDKK-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?

The IUPAC name of 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine (CID 145277064) is 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine.

What is the SMILES notation for 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?

The canonical SMILES for 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine is CC1C(c2ccc3c(c2)C(F)(F)c2cc(C4=CC(c5ccccc5)N(C)C(c5ccccc5)=N4)ccc2-3)N=C(c2ccccc2)N(C)C1c1ccccc1.

What is the InChIKey of 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?

The InChIKey is FRPNQQYUVLPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F2N4/c1-31-44(52-47(35-22-14-7-15-23-35)54(3)45(31)33-18-10-5-11-19-33)37-25-27-39-38-26-24-36(28-40(38)48(49,50)41(39)29-37)42-30-43(32-16-8-4-9-17-32)53(2)46(51-42)34-20-12-6-13-21-34/h4-31,43-45H,1-3H3.

What are the key properties of 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?

6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine has a molecular weight of 710.87 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine is sourced from PubChem (CID 145277064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).