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

C42H28N2S — CID 171602877

IUPAC4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C42H28N2S/c1-42(30-14-6-3-7-15-30)35-18-10-8-16-31(35)32-22-20-29(25-36(32)42)38-26-37(43-41(44-38)27-12-4-2-5-13-27)28-21-23-40-34(24-28)33-17-9-11-19-39(33)45-40/h2-26H,1H3
InChIKeyKUGKJOVXPYFBJY-UHFFFAOYSA-N
MW592.77 g/mol
LogP11.18
Rot. Bonds4

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

4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171602877) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171602877
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C42H28N2S/c1-42(30-14-6-3-7-15-30)35-18-10-8-16-31(35)32-22-20-29(25-36(32)42)38-26-37(43-41(44-38)27-12-4-2-5-13-27)28-21-23-40-34(24-28)33-17-9-11-19-39(33)45-40/h2-26H,1H3
InChIKeyKUGKJOVXPYFBJY-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

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Related Compounds

4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603602

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171602877) is 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is KUGKJOVXPYFBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S/c1-42(30-14-6-3-7-15-30)35-18-10-8-16-31(35)32-22-20-29(25-36(32)42)38-26-37(43-41(44-38)27-12-4-2-5-13-27)28-21-23-40-34(24-28)33-17-9-11-19-39(33)45-40/h2-26H,1H3.
What are the key properties of 4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-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-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).