4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine

C55H36N2OS — CID 171583925

IUPAC4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccc5sc6ccccc6c5c4)n3)cccc21
InChIInChI=1S/C55H36N2OS/c1-55(2)45-22-9-6-18-42(45)52-43(21-13-23-46(52)55)48-32-47(56-54(57-48)34-26-27-51-44(31-34)40-17-8-11-25-50(40)59-51)37-29-35(33-14-4-3-5-15-33)28-36(30-37)38-19-12-20-41-39-16-7-10-24-49(39)58-53(38)41/h3-32H,1-2H3
InChIKeyBGIKGYXGCUVLBH-UHFFFAOYSA-N
MW772.97 g/mol
LogP15.39
Rot. Bonds5

About 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine (PubChem CID 171583925) has the molecular formula C55H36N2OS and a molecular weight of 772.97 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
PubChem CID171583925
Molecular FormulaC55H36N2OS
Molecular Weight772.97 g/mol
Exact Mass772.25
IUPAC Name4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccc5sc6ccccc6c5c4)n3)cccc21
InChIInChI=1S/C55H36N2OS/c1-55(2)45-22-9-6-18-42(45)52-43(21-13-23-46(52)55)48-32-47(56-54(57-48)34-26-27-51-44(31-34)40-17-8-11-25-50(40)59-51)37-29-35(33-14-4-3-5-15-33)28-36(30-37)38-19-12-20-41-39-16-7-10-24-49(39)58-53(38)41/h3-32H,1-2H3
InChIKeyBGIKGYXGCUVLBH-UHFFFAOYSA-N
XLogP15.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583445
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166002845
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584080
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 160795004
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 171583346
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-(3-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 157151341

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine (CID 171583925) is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)c4)nc(-c4ccc5sc6ccccc6c5c4)n3)cccc21.
What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine?
The InChIKey is BGIKGYXGCUVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2OS/c1-55(2)45-22-9-6-18-42(45)52-43(21-13-23-46(52)55)48-32-47(56-54(57-48)34-26-27-51-44(31-34)40-17-8-11-25-50(40)59-51)37-29-35(33-14-4-3-5-15-33)28-36(30-37)38-19-12-20-41-39-16-7-10-24-49(39)58-53(38)41/h3-32H,1-2H3.
What are the key properties of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine?
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine has a molecular weight of 772.97 g/mol, XLogP of 15.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine is sourced from PubChem (CID 171583925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).