4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine

C54H36N2S — CID 171602664

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C54H36N2S/c1-54(39-20-6-3-7-21-39)47-28-12-10-23-42(47)46-33-37(30-31-48(46)54)40-22-8-9-24-43(40)50-34-49(55-53(56-50)35-16-4-2-5-17-35)38-19-14-18-36(32-38)41-26-15-27-45-44-25-11-13-29-51(44)57-52(41)45/h2-34H,1H3
InChIKeyGIEACPLTISKQGI-UHFFFAOYSA-N
MW744.96 g/mol
LogP14.51
Rot. Bonds6

About 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171602664) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
PubChem CID171602664
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C54H36N2S/c1-54(39-20-6-3-7-21-39)47-28-12-10-23-42(47)46-33-37(30-31-48(46)54)40-22-8-9-24-43(40)50-34-49(55-53(56-50)35-16-4-2-5-17-35)38-19-14-18-36(32-38)41-26-15-27-45-44-25-11-13-29-51(44)57-52(41)45/h2-34H,1H3
InChIKeyGIEACPLTISKQGI-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 171601890
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
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-[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-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602022
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine (CID 171602664) is 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is GIEACPLTISKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-54(39-20-6-3-7-21-39)47-28-12-10-23-42(47)46-33-37(30-31-48(46)54)40-22-8-9-24-43(40)50-34-49(55-53(56-50)35-16-4-2-5-17-35)38-19-14-18-36(32-38)41-26-15-27-45-44-25-11-13-29-51(44)57-52(41)45/h2-34H,1H3.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 744.96 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).