4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine

C60H41N3S — CID 171585653

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc1)c2-c1cccnc1
InChIInChI=1S/C60H41N3S/c1-60(2)51-24-11-9-21-50(51)57-52(60)31-30-46(56(57)42-19-14-32-61-37-42)39-26-28-40(29-27-39)53-36-54(63-59(62-53)41-17-7-4-8-18-41)45-34-43(38-15-5-3-6-16-38)33-44(35-45)47-22-13-23-49-48-20-10-12-25-55(48)64-58(47)49/h3-37H,1-2H3
InChIKeyIVXLAAYYZRWAPJ-UHFFFAOYSA-N
MW836.08 g/mol
LogP16.21
Rot. Bonds7

About 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585653) has the molecular formula C60H41N3S and a molecular weight of 836.08 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
PubChem CID171585653
Molecular FormulaC60H41N3S
Molecular Weight836.08 g/mol
Exact Mass835.30
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc1)c2-c1cccnc1
InChIInChI=1S/C60H41N3S/c1-60(2)51-24-11-9-21-50(51)57-52(60)31-30-46(56(57)42-19-14-32-61-37-42)39-26-28-40(29-27-39)53-36-54(63-59(62-53)41-17-7-4-8-18-41)45-34-43(38-15-5-3-6-16-38)33-44(35-45)47-22-13-23-49-48-20-10-12-25-55(48)64-58(47)49/h3-37H,1-2H3
InChIKeyIVXLAAYYZRWAPJ-UHFFFAOYSA-N
XLogP16.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.08
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585779
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171584348
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158660476
2-[3-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155765194
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171582824

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine (CID 171585653) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c1ccc(-c1ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc1)c2-c1cccnc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is IVXLAAYYZRWAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3S/c1-60(2)51-24-11-9-21-50(51)57-52(60)31-30-46(56(57)42-19-14-32-61-37-42)39-26-28-40(29-27-39)53-36-54(63-59(62-53)41-17-7-4-8-18-41)45-34-43(38-15-5-3-6-16-38)33-44(35-45)47-22-13-23-49-48-20-10-12-25-55(48)64-58(47)49/h3-37H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 836.08 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).