4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine

C60H40N2S — CID 171582694

IUPAC4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-48(53)50-28-17-29-51(58(50)60)55-38-54(61-59(62-55)40-20-7-3-8-21-40)44-35-42(41-32-33-57-52(37-41)49-27-14-16-31-56(49)63-57)34-43(36-44)47-25-12-11-24-46(47)39-18-5-2-6-19-39/h2-38H,1H3
InChIKeyJEVXRANDRXVOMS-UHFFFAOYSA-N
MW821.06 g/mol
LogP16.18
Rot. Bonds7

About 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine

4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine (PubChem CID 171582694) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
PubChem CID171582694
Molecular FormulaC60H40N2S
Molecular Weight821.06 g/mol
Exact Mass820.29
IUPAC Name4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5)c4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-48(53)50-28-17-29-51(58(50)60)55-38-54(61-59(62-55)40-20-7-3-8-21-40)44-35-42(41-32-33-57-52(37-41)49-27-14-16-31-56(49)63-57)34-43(36-44)47-25-12-11-24-46(47)39-18-5-2-6-19-39/h2-38H,1H3
InChIKeyJEVXRANDRXVOMS-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.06
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585198
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171583404

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine (CID 171582694) is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5)c4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
The InChIKey is JEVXRANDRXVOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-48(53)50-28-17-29-51(58(50)60)55-38-54(61-59(62-55)40-20-7-3-8-21-40)44-35-42(41-32-33-57-52(37-41)49-27-14-16-31-56(49)63-57)34-43(36-44)47-25-12-11-24-46(47)39-18-5-2-6-19-39/h2-38H,1H3.
What are the key properties of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine?
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine has a molecular weight of 821.06 g/mol, XLogP of 16.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171582694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).