4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine

C53H34N2S — CID 171602895

IUPAC4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C53H34N2S/c1-4-17-35(18-5-1)52-54-48(34-49(55-52)45-28-16-27-44-43-26-13-15-30-50(43)56-51(44)45)42-25-11-10-23-39(42)36-31-32-41-40-24-12-14-29-46(40)53(47(41)33-36,37-19-6-2-7-20-37)38-21-8-3-9-22-38/h1-34H/i2D,3D,6D,7D,8D,9D,10D,11D,12D,14D,19D,20D,21D,22D,23D,24D,25D,29D,31D,32D,33D
InChIKeyLSCSJKWDGZTFPI-NPGORVQTSA-N
MW752.06 g/mol
LogP13.88
Rot. Bonds6

About 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine

4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine (PubChem CID 171602895) has the molecular formula C53H34N2S and a molecular weight of 752.06 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine
PubChem CID171602895
Molecular FormulaC53H34N2S
Molecular Weight752.06 g/mol
Exact Mass751.38
IUPAC Name4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C53H34N2S/c1-4-17-35(18-5-1)52-54-48(34-49(55-52)45-28-16-27-44-43-26-13-15-30-50(43)56-51(44)45)42-25-11-10-23-39(42)36-31-32-41-40-24-12-14-29-46(40)53(47(41)33-36,37-19-6-2-7-20-37)38-21-8-3-9-22-38/h1-34H/i2D,3D,6D,7D,8D,9D,10D,11D,12D,14D,19D,20D,21D,22D,23D,24D,25D,29D,31D,32D,33D
InChIKeyLSCSJKWDGZTFPI-NPGORVQTSA-N
XLogP13.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.06
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine with MolForge

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Related Compounds

4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
1,2,3,4,5,7,8-heptadeuterio-6-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176767051
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 166024821
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168777546

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine (CID 171602895) is 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine is [2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine?
The InChIKey is LSCSJKWDGZTFPI-NPGORVQTSA-N. The full InChI is InChI=1S/C53H34N2S/c1-4-17-35(18-5-1)52-54-48(34-49(55-52)45-28-16-27-44-43-26-13-15-30-50(43)56-51(44)45)42-25-11-10-23-39(42)36-31-32-41-40-24-12-14-29-46(40)53(47(41)33-36,37-19-6-2-7-20-37)38-21-8-3-9-22-38/h1-34H/i2D,3D,6D,7D,8D,9D,10D,11D,12D,14D,19D,20D,21D,22D,23D,24D,25D,29D,31D,32D,33D.
What are the key properties of 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine?
4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine has a molecular weight of 752.06 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 171602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).