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

C68H47N5S — CID 139499610

IUPAC4-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)-c4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc4C54c5ccccc5C(C)(C)c5ccccc54)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C68H47N5S/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/h5-39H,1-4H3
InChIKeyOHCHAVFVCBRRMJ-UHFFFAOYSA-N
MW966.23 g/mol
LogP16.67
Rot. Bonds5

About 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

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 (PubChem CID 139499610) has the molecular formula C68H47N5S and a molecular weight of 966.23 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[anthracene-10,9'-fluorene]-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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID139499610
Molecular FormulaC68H47N5S
Molecular Weight966.23 g/mol
Exact Mass965.36
IUPAC Name4-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)-c4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc4C54c5ccccc5C(C)(C)c5ccccc54)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C68H47N5S/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/h5-39H,1-4H3
InChIKeyOHCHAVFVCBRRMJ-UHFFFAOYSA-N
XLogP16.67
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.23
LogP ≤ 516.67
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[anthracene-10,9'-fluorene]-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[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163898031
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
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
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
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
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-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-[9,9-dimethyl-6'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 153293179
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 164955219
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[anthracene-10,9'-fluorene]-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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 139499610) is 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.
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[anthracene-10,9'-fluorene]-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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)-c4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc4C54c5ccccc5C(C)(C)c5ccccc54)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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is OHCHAVFVCBRRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N5S/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/h5-39H,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[anthracene-10,9'-fluorene]-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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 966.23 g/mol, XLogP of 16.67, 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[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 139499610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).