4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

C62H42N2S — CID 171602444

IUPAC4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C62H42N2S/c1-61(2)52-22-12-9-19-46(52)48-33-31-43(36-54(48)61)60-63-56(40-27-25-39(26-28-40)41-29-34-51-50-21-11-14-24-58(50)65-59(51)37-41)38-57(64-60)42-30-32-49-47-20-10-13-23-53(47)62(55(49)35-42,44-15-5-3-6-16-44)45-17-7-4-8-18-45/h3-38H,1-2H3
InChIKeyXEKFCQGEWPLUOL-UHFFFAOYSA-N
MW847.10 g/mol
LogP16.18
Rot. Bonds6

About 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (PubChem CID 171602444) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
PubChem CID171602444
Molecular FormulaC62H42N2S
Molecular Weight847.10 g/mol
Exact Mass846.31
IUPAC Name4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C62H42N2S/c1-61(2)52-22-12-9-19-46(52)48-33-31-43(36-54(48)61)60-63-56(40-27-25-39(26-28-40)41-29-34-51-50-21-11-14-24-58(50)65-59(51)37-41)38-57(64-60)42-30-32-49-47-20-10-13-23-53(47)62(55(49)35-42,44-15-5-3-6-16-44)45-17-7-4-8-18-45/h3-38H,1-2H3
InChIKeyXEKFCQGEWPLUOL-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-3-yl-6-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602085
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 164955219
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyridine;4-[3-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 163695786
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (CID 171602444) is 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc21.
What is the InChIKey of 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The InChIKey is XEKFCQGEWPLUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2S/c1-61(2)52-22-12-9-19-46(52)48-33-31-43(36-54(48)61)60-63-56(40-27-25-39(26-28-40)41-29-34-51-50-21-11-14-24-58(50)65-59(51)37-41)38-57(64-60)42-30-32-49-47-20-10-13-23-53(47)62(55(49)35-42,44-15-5-3-6-16-44)45-17-7-4-8-18-45/h3-38H,1-2H3.
What are the key properties of 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine has a molecular weight of 847.10 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 171602444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).