4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine

C42H28N2S — CID 171601890

IUPAC4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C42H28N2S/c1-42(29-15-6-3-7-16-29)35-21-10-8-17-30(35)34-25-28(23-24-36(34)42)37-26-38(44-41(43-37)27-13-4-2-5-14-27)33-20-12-19-32-31-18-9-11-22-39(31)45-40(32)33/h2-26H,1H3
InChIKeySNQPGMLXLKMEJU-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.18
Rot. Bonds4

About 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine

4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine (PubChem CID 171601890) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
PubChem CID171601890
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C42H28N2S/c1-42(29-15-6-3-7-16-29)35-21-10-8-17-30(35)34-25-28(23-24-36(34)42)37-26-38(44-41(43-37)27-13-4-2-5-14-27)33-20-12-19-32-31-18-9-11-22-39(31)45-40(32)33/h2-26H,1H3
InChIKeySNQPGMLXLKMEJU-UHFFFAOYSA-N
XLogP11.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664
4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603533
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine (CID 171601890) is 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine?
The InChIKey is SNQPGMLXLKMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-42(29-15-6-3-7-16-29)35-21-10-8-17-30(35)34-25-28(23-24-36(34)42)37-26-38(44-41(43-37)27-13-4-2-5-14-27)33-20-12-19-32-31-18-9-11-22-39(31)45-40(32)33/h2-26H,1H3.
What are the key properties of 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine?
4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine has a molecular weight of 592.77 g/mol, XLogP of 11.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171601890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).