2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

C58H39N5S — CID 155328784

IUPAC2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H39N5S/c1-58(2)47-32-40(26-29-43(47)44-30-28-42(33-48(44)58)50-35-49(36-16-7-3-8-17-36)59-54(60-50)37-18-9-4-10-19-37)41-27-31-45-52(34-41)64-51-25-15-24-46(53(45)51)57-62-55(38-20-11-5-12-21-38)61-56(63-57)39-22-13-6-14-23-39/h3-35H,1-2H3
InChIKeyMFJFEIUZIFJNNB-UHFFFAOYSA-N
MW838.05 g/mol
LogP15.00
Rot. Bonds7

About 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155328784) has the molecular formula C58H39N5S and a molecular weight of 838.05 g/mol. Its IUPAC name is 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155328784
Molecular FormulaC58H39N5S
Molecular Weight838.05 g/mol
Exact Mass837.29
IUPAC Name2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H39N5S/c1-58(2)47-32-40(26-29-43(47)44-30-28-42(33-48(44)58)50-35-49(36-16-7-3-8-17-36)59-54(60-50)37-18-9-4-10-19-37)41-27-31-45-52(34-41)64-51-25-15-24-46(53(45)51)57-62-55(38-20-11-5-12-21-38)61-56(63-57)39-22-13-6-14-23-39/h3-35H,1-2H3
InChIKeyMFJFEIUZIFJNNB-UHFFFAOYSA-N
XLogP15.00
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 118507917
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519507
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468

Frequently Asked Questions

What is the IUPAC name of 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 155328784) is 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MFJFEIUZIFJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5S/c1-58(2)47-32-40(26-29-43(47)44-30-28-42(33-48(44)58)50-35-49(36-16-7-3-8-17-36)59-54(60-50)37-18-9-4-10-19-37)41-27-31-45-52(34-41)64-51-25-15-24-46(53(45)51)57-62-55(38-20-11-5-12-21-38)61-56(63-57)39-22-13-6-14-23-39/h3-35H,1-2H3.
What are the key properties of 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 838.05 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155328784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).