2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C43H28N2OS — CID 163532400

IUPAC2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c4c3)cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)33-16-8-6-13-28(33)29-21-19-27(24-34(29)43)26-20-22-35-32(23-26)38-31(15-10-17-36(38)46-35)42-44-39(25-11-4-3-5-12-25)41-40(45-42)30-14-7-9-18-37(30)47-41/h3-24H,1-2H3
InChIKeyDUCALHPJCQBTIC-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.05
Rot. Bonds3

About 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163532400) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163532400
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c4c3)cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)33-16-8-6-13-28(33)29-21-19-27(24-34(29)43)26-20-22-35-32(23-26)38-31(15-10-17-36(38)46-35)42-44-39(25-11-4-3-5-12-25)41-40(45-42)30-14-7-9-18-37(30)47-41/h3-24H,1-2H3
InChIKeyDUCALHPJCQBTIC-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158146662
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309394
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002602
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
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
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091519
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003181

Frequently Asked Questions

What is the IUPAC name of 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163532400) is 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c4c3)cc21.
What is the InChIKey of 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DUCALHPJCQBTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-43(2)33-16-8-6-13-28(33)29-21-19-27(24-34(29)43)26-20-22-35-32(23-26)38-31(15-10-17-36(38)46-35)42-44-39(25-11-4-3-5-12-25)41-40(45-42)30-14-7-9-18-37(30)47-41/h3-24H,1-2H3.
What are the key properties of 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 620.78 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163532400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).