4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine

C55H38N2S — CID 171582824

IUPAC4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)c6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C55H38N2S/c1-55(2)47-26-14-12-24-43(47)52-44(25-16-27-48(52)55)50-34-49(56-54(57-50)37-21-10-5-11-22-37)41-30-38(35-17-6-3-7-18-35)29-39(31-41)40-32-45(36-19-8-4-9-20-36)53-46(33-40)42-23-13-15-28-51(42)58-53/h3-34H,1-2H3
InChIKeyBZRVGODQLKXDOE-UHFFFAOYSA-N
MW758.99 g/mol
LogP15.15
Rot. Bonds6

About 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine

4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine (PubChem CID 171582824) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
PubChem CID171582824
Molecular FormulaC55H38N2S
Molecular Weight758.99 g/mol
Exact Mass758.28
IUPAC Name4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)c6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C55H38N2S/c1-55(2)47-26-14-12-24-43(47)52-44(25-16-27-48(52)55)50-34-49(56-54(57-50)37-21-10-5-11-22-37)41-30-38(35-17-6-3-7-18-35)29-39(31-41)40-32-45(36-19-8-4-9-20-36)53-46(33-40)42-23-13-15-28-51(42)58-53/h3-34H,1-2H3
InChIKeyBZRVGODQLKXDOE-UHFFFAOYSA-N
XLogP15.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585779
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583606
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[2,1-b][1]benzothiol-8-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583950
2,4-diphenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171583486
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-dibenzothiophen-2-yl-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 167349473
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828284

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine (CID 171582824) is 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)c6sc7ccccc7c6c5)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
The InChIKey is BZRVGODQLKXDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)47-26-14-12-24-43(47)52-44(25-16-27-48(52)55)50-34-49(56-54(57-50)37-21-10-5-11-22-37)41-30-38(35-17-6-3-7-18-35)29-39(31-41)40-32-45(36-19-8-4-9-20-36)53-46(33-40)42-23-13-15-28-51(42)58-53/h3-34H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine?
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine has a molecular weight of 758.99 g/mol, XLogP of 15.15, 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-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 171582824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).