4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine

C58H38N2S — CID 171603850

IUPAC4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6sc7c8cc(-c9ccccc9)ccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C58H38N2S/c1-58(43-22-9-4-10-23-43)49-27-12-11-24-45(49)54-46(26-14-28-50(54)58)52-36-51(59-57(60-52)39-18-7-3-8-19-39)42-21-13-20-41(34-42)44-25-15-29-53-55(44)47-33-32-38-30-31-40(35-48(38)56(47)61-53)37-16-5-2-6-17-37/h2-36H,1H3
InChIKeyFWERUXOITJQBDX-UHFFFAOYSA-N
MW795.02 g/mol
LogP15.67
Rot. Bonds6

About 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine

4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine (PubChem CID 171603850) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
PubChem CID171603850
Molecular FormulaC58H38N2S
Molecular Weight795.02 g/mol
Exact Mass794.28
IUPAC Name4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6sc7c8cc(-c9ccccc9)ccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C58H38N2S/c1-58(43-22-9-4-10-23-43)49-27-12-11-24-45(49)54-46(26-14-28-50(54)58)52-36-51(59-57(60-52)39-18-7-3-8-19-39)42-21-13-20-41(34-42)44-25-15-29-53-55(44)47-33-32-38-30-31-40(35-48(38)56(47)61-53)37-16-5-2-6-17-37/h2-36H,1H3
InChIKeyFWERUXOITJQBDX-UHFFFAOYSA-N
XLogP15.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171603665
4-(9-methyl-9-phenylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-2-phenylpyrimidine
CID 171603809
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171602551
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-2-yl)phenyl]pyrimidine
CID 171602324
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(4-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171602026
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603102
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603537
4-(9-methyl-9-phenylfluoren-4-yl)-6-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]-2-phenylpyrimidine
CID 171602685
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine?
The IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine (CID 171603850) is 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine?
The canonical SMILES for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine is CC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cccc(-c5cccc6sc7c8cc(-c9ccccc9)ccc8ccc7c56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine?
The InChIKey is FWERUXOITJQBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-58(43-22-9-4-10-23-43)49-27-12-11-24-45(49)54-46(26-14-28-50(54)58)52-36-51(59-57(60-52)39-18-7-3-8-19-39)42-21-13-20-41(34-42)44-25-15-29-53-55(44)47-33-32-38-30-31-40(35-48(38)56(47)61-53)37-16-5-2-6-17-37/h2-36H,1H3.
What are the key properties of 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine?
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine has a molecular weight of 795.02 g/mol, XLogP of 15.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(2-phenylnaphtho[1,2-b][1]benzothiol-7-yl)phenyl]pyrimidine is sourced from PubChem (CID 171603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).