4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C60H40N2S — CID 171603009

IUPAC4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C60H40N2S/c1-60(47-21-9-4-10-22-47)52-25-14-24-48(40-15-5-2-6-16-40)58(52)50-33-31-45(37-53(50)60)39-27-29-41(30-28-39)54-38-55(62-59(61-54)42-17-7-3-8-18-42)46-20-13-19-43(35-46)44-32-34-57-51(36-44)49-23-11-12-26-56(49)63-57/h2-38H,1H3
InChIKeyUJKPNXHGDGNNTM-UHFFFAOYSA-N
MW821.06 g/mol
LogP16.18
Rot. Bonds7

About 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603009) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603009
Molecular FormulaC60H40N2S
Molecular Weight821.06 g/mol
Exact Mass820.29
IUPAC Name4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C60H40N2S/c1-60(47-21-9-4-10-22-47)52-25-14-24-48(40-15-5-2-6-16-40)58(52)50-33-31-45(37-53(50)60)39-27-29-41(30-28-39)54-38-55(62-59(61-54)42-17-7-3-8-18-42)46-20-13-19-43(35-46)44-32-34-57-51(36-44)49-23-11-12-26-56(49)63-57/h2-38H,1H3
InChIKeyUJKPNXHGDGNNTM-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-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603537
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
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-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171603009) is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)cc3)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is UJKPNXHGDGNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S/c1-60(47-21-9-4-10-22-47)52-25-14-24-48(40-15-5-2-6-16-40)58(52)50-33-31-45(37-53(50)60)39-27-29-41(30-28-39)54-38-55(62-59(61-54)42-17-7-3-8-18-42)46-20-13-19-43(35-46)44-32-34-57-51(36-44)49-23-11-12-26-56(49)63-57/h2-38H,1H3.
What are the key properties of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-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-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).