4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C68H49N5S — CID 163898031

IUPAC4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(C4=CC5=C(CC4)C4(c6ccccc6C(C)(C)c6ccccc64)c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C68H49N5S/c1-66(2)49-27-13-11-24-44(49)45-36-34-42(39-56(45)66)59-61-60(46-25-12-18-33-57(46)74-61)70-64(69-59)43-35-37-50-48(38-43)58-47(65-72-62(40-20-7-5-8-21-40)71-63(73-65)41-22-9-6-10-23-41)26-19-32-55(58)68(50)53-30-16-14-28-51(53)67(3,4)52-29-15-17-31-54(52)68/h5-34,36,38-39H,35,37H2,1-4H3
InChIKeyQHJPSYLUUVAPNF-UHFFFAOYSA-N
MW968.24 g/mol
LogP16.62
Rot. Bonds5

About 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163898031) has the molecular formula C68H49N5S and a molecular weight of 968.24 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163898031
Molecular FormulaC68H49N5S
Molecular Weight968.24 g/mol
Exact Mass967.37
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(C4=CC5=C(CC4)C4(c6ccccc6C(C)(C)c6ccccc64)c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C68H49N5S/c1-66(2)49-27-13-11-24-44(49)45-36-34-42(39-56(45)66)59-61-60(46-25-12-18-33-57(46)74-61)70-64(69-59)43-35-37-50-48(38-43)58-47(65-72-62(40-20-7-5-8-21-40)71-63(73-65)41-22-9-6-10-23-41)26-19-32-55(58)68(50)53-30-16-14-28-51(53)67(3,4)52-29-15-17-31-54(52)68/h5-34,36,38-39H,35,37H2,1-4H3
InChIKeyQHJPSYLUUVAPNF-UHFFFAOYSA-N
XLogP16.62
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.24
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 139499610
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-(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
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
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163532400
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
5-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 155018444
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833
2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-3'-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163440837
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 163898031) is 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(C4=CC5=C(CC4)C4(c6ccccc6C(C)(C)c6ccccc64)c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)nc4c3sc3ccccc34)cc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QHJPSYLUUVAPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N5S/c1-66(2)49-27-13-11-24-44(49)45-36-34-42(39-56(45)66)59-61-60(46-25-12-18-33-57(46)74-61)70-64(69-59)43-35-37-50-48(38-43)58-47(65-72-62(40-20-7-5-8-21-40)71-63(73-65)41-22-9-6-10-23-41)26-19-32-55(58)68(50)53-30-16-14-28-51(53)67(3,4)52-29-15-17-31-54(52)68/h5-34,36,38-39H,35,37H2,1-4H3.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 968.24 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163898031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).