4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C53H34N2S — CID 146367769

IUPAC4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4ccccc4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C53H34N2S/c1-5-18-35(19-6-1)37-22-17-23-38(32-37)49-51-50(42-29-14-16-31-48(42)56-51)55-52(54-49)45-33-44-41-28-13-15-30-46(41)53(39-24-9-3-10-25-39,40-26-11-4-12-27-40)47(44)34-43(45)36-20-7-2-8-21-36/h1-34H
InChIKeyWKYCUPYXFUKGOD-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146367769) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146367769
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4ccccc4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C53H34N2S/c1-5-18-35(19-6-1)37-22-17-23-38(32-37)49-51-50(42-29-14-16-31-48(42)56-51)55-52(54-49)45-33-44-41-28-13-15-30-46(41)53(39-24-9-3-10-25-39,40-26-11-4-12-27-40)47(44)34-43(45)36-20-7-2-8-21-36/h1-34H
InChIKeyWKYCUPYXFUKGOD-UHFFFAOYSA-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 ≤ 500730.94
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367813
2-[3-(4,6-diphenyl-2-pyridinyl)-9,9-diphenylfluoren-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146367774
bis(2-(9,9-diphenyl-2-pyridin-4-ylfluoren-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine);2-(9,9-diphenyl-3-pyridin-4-ylfluoren-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-(3,9,9-triphenylfluoren-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 159354429
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 137413842
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
CID 166901896
CID 166901896
2,4-diphenyl-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 159302076

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146367769) is 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cc5c(cc4-c4ccccc4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WKYCUPYXFUKGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-5-18-35(19-6-1)37-22-17-23-38(32-37)49-51-50(42-29-14-16-31-48(42)56-51)55-52(54-49)45-33-44-41-28-13-15-30-46(41)53(39-24-9-3-10-25-39,40-26-11-4-12-27-40)47(44)34-43(45)36-20-7-2-8-21-36/h1-34H.
What are the key properties of 4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 730.94 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-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146367769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).