4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine

C51H32N2S — CID 171602008

IUPAC4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6ccccc56)n4)cc32)cc1
InChIInChI=1S/C51H32N2S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)44-27-11-9-22-38(44)39-30-29-34(31-45(39)51)46-32-47(43-26-14-24-41-40-23-10-12-28-48(40)54-49(41)43)53-50(52-46)42-25-13-16-33-15-7-8-21-37(33)42/h1-32H
InChIKeyCKAQSTICGFMYDR-UHFFFAOYSA-N
MW704.90 g/mol
LogP13.36
Rot. Bonds5

About 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine

4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine (PubChem CID 171602008) has the molecular formula C51H32N2S and a molecular weight of 704.90 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
PubChem CID171602008
Molecular FormulaC51H32N2S
Molecular Weight704.90 g/mol
Exact Mass704.23
IUPAC Name4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6ccccc56)n4)cc32)cc1
InChIInChI=1S/C51H32N2S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)44-27-11-9-22-38(44)39-30-29-34(31-45(39)51)46-32-47(43-26-14-24-41-40-23-10-12-28-48(40)54-49(41)43)53-50(52-46)42-25-13-16-33-15-7-8-21-37(33)42/h1-32H
InChIKeyCKAQSTICGFMYDR-UHFFFAOYSA-N
XLogP13.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 137413842
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
2-dibenzothiophen-4-yl-4-(9,9-diphenylfluoren-2-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 146669934
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylpyrimidine
CID 134529343
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine (CID 171602008) is 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6ccccc56)n4)cc32)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The InChIKey is CKAQSTICGFMYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-17-35(18-4-1)51(36-19-5-2-6-20-36)44-27-11-9-22-38(44)39-30-29-34(31-45(39)51)46-32-47(43-26-14-24-41-40-23-10-12-28-48(40)54-49(41)43)53-50(52-46)42-25-13-16-33-15-7-8-21-37(33)42/h1-32H.
What are the key properties of 4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine has a molecular weight of 704.90 g/mol, XLogP of 13.36, 5 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-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine is sourced from PubChem (CID 171602008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).