4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C53H34N2OS — CID 170091519

IUPAC4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5cccc6oc7cc(-c8ccc9ccccc9c8)ccc7c56)nc5c4sc4ccccc45)cc3)ccc21
InChIInChI=1S/C53H34N2OS/c1-53(2)43-15-7-5-12-38(43)42-29-36(25-27-44(42)53)32-18-21-33(22-19-32)49-51-50(40-13-6-8-17-47(40)57-51)55-52(54-49)41-14-9-16-45-48(41)39-26-24-37(30-46(39)56-45)35-23-20-31-10-3-4-11-34(31)28-35/h3-30H,1-2H3
InChIKeyLUGSLUQSUYGXFN-UHFFFAOYSA-N
MW746.94 g/mol
LogP14.87
Rot. Bonds4

About 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091519) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170091519
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC Name4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5cccc6oc7cc(-c8ccc9ccccc9c8)ccc7c56)nc5c4sc4ccccc45)cc3)ccc21
InChIInChI=1S/C53H34N2OS/c1-53(2)43-15-7-5-12-38(43)42-29-36(25-27-44(42)53)32-18-21-33(22-19-32)49-51-50(40-13-6-8-17-47(40)57-51)55-52(54-49)41-14-9-16-45-48(41)39-26-24-37(30-46(39)56-45)35-23-20-31-10-3-4-11-34(31)28-35/h3-30H,1-2H3
InChIKeyLUGSLUQSUYGXFN-UHFFFAOYSA-N
XLogP14.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-naphthalen-2-yl-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091425
2-[7-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenanthren-9-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170091515
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163532400
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170091519) is 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5cccc6oc7cc(-c8ccc9ccccc9c8)ccc7c56)nc5c4sc4ccccc45)cc3)ccc21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LUGSLUQSUYGXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-53(2)43-15-7-5-12-38(43)42-29-36(25-27-44(42)53)32-18-21-33(22-19-32)49-51-50(40-13-6-8-17-47(40)57-51)55-52(54-49)41-14-9-16-45-48(41)39-26-24-37(30-46(39)56-45)35-23-20-31-10-3-4-11-34(31)28-35/h3-30H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 746.94 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-2-(7-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).