4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine

C57H36N2S — CID 168777612

IUPAC4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N2S/c1-4-17-37(18-5-1)51-36-52(38-31-34-54-48(35-38)44-25-13-15-30-53(44)60-54)59-56(58-51)46-33-32-43(41-23-10-11-24-42(41)46)45-27-16-29-50-55(45)47-26-12-14-28-49(47)57(50,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-36H
InChIKeyRNVMMYXHFFGKBX-UHFFFAOYSA-N
MW781.00 g/mol
LogP15.03
Rot. Bonds6

About 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine

4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine (PubChem CID 168777612) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
PubChem CID168777612
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC Name4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C57H36N2S/c1-4-17-37(18-5-1)51-36-52(38-31-34-54-48(35-38)44-25-13-15-30-53(44)60-54)59-56(58-51)46-33-32-43(41-23-10-11-24-42(41)46)45-27-16-29-50-55(45)47-26-12-14-28-49(47)57(50,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-36H
InChIKeyRNVMMYXHFFGKBX-UHFFFAOYSA-N
XLogP15.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
2-(6-dibenzothiophen-2-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenylpyrimidine
CID 118507891
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
4-dibenzofuran-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779159
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168779870

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine (CID 168777612) is 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine?
The InChIKey is RNVMMYXHFFGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-4-17-37(18-5-1)51-36-52(38-31-34-54-48(35-38)44-25-13-15-30-53(44)60-54)59-56(58-51)46-33-32-43(41-23-10-11-24-42(41)46)45-27-16-29-50-55(45)47-26-12-14-28-49(47)57(50,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-36H.
What are the key properties of 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine?
4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine has a molecular weight of 781.00 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine is sourced from PubChem (CID 168777612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).