4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine

C55H40N2S — CID 134198617

About 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine

4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine (PubChem CID 134198617) has the molecular formula C55H40N2S and a molecular weight of 761.01 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine
• PubChem CID: 134198617
• Molecular Formula: C55H40N2S
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.29
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5cccc6sc7c(c56)CC(c5ccc(-c6ccccc6)cc5)C=C7)cc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C55H40N2S/c1-55(2)47-18-10-9-16-44(47)45-30-28-42(33-48(45)55)50-34-49(56-54(57-50)40-14-7-4-8-15-40)39-26-24-38(25-27-39)43-17-11-19-52-53(43)46-32-41(29-31-51(46)58-52)37-22-20-36(21-23-37)35-12-5-3-6-13-35/h3-31,33-34,41H,32H2,1-2H3
• InChIKey: CMQKWQQDJAUGJN-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine (CID 134198617) is 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine.

What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine?

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5cccc6sc7c(c56)CC(c5ccc(-c6ccccc6)cc5)C=C7)cc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine?

The InChIKey is CMQKWQQDJAUGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2S/c1-55(2)47-18-10-9-16-44(47)45-30-28-42(33-48(45)55)50-34-49(56-54(57-50)40-14-7-4-8-15-40)39-26-24-38(25-27-39)43-17-11-19-52-53(43)46-32-41(29-31-51(46)58-52)37-22-20-36(21-23-37)35-12-5-3-6-13-35/h3-31,33-34,41H,32H2,1-2H3.

What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine?

4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine has a molecular weight of 761.01 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-[4-[8-(4-phenylphenyl)-8,9-dihydrodibenzothiophen-1-yl]phenyl]pyrimidine is sourced from PubChem (CID 134198617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).