2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C64H37N3O2S — CID 134399270

IUPAC2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)ccc32)cc1
InChIInChI=1S/C64H37N3O2S/c1-2-12-44(13-3-1)67-54-21-7-4-14-47(54)52-36-42(32-34-55(52)67)43-33-35-58-53(37-43)60-63(70-58)59(40-28-24-38(25-29-40)45-17-10-19-50-48-15-5-8-22-56(48)68-61(45)50)65-64(66-60)41-30-26-39(27-31-41)46-18-11-20-51-49-16-6-9-23-57(49)69-62(46)51/h1-37H
InChIKeyBSYAKCVRLJKPQQ-UHFFFAOYSA-N
MW912.09 g/mol
LogP18.08
Rot. Bonds6

About 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134399270) has the molecular formula C64H37N3O2S and a molecular weight of 912.09 g/mol. Its IUPAC name is 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID134399270
Molecular FormulaC64H37N3O2S
Molecular Weight912.09 g/mol
Exact Mass911.26
IUPAC Name2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)ccc32)cc1
InChIInChI=1S/C64H37N3O2S/c1-2-12-44(13-3-1)67-54-21-7-4-14-47(54)52-36-42(32-34-55(52)67)43-33-35-58-53(37-43)60-63(70-58)59(40-28-24-38(25-29-40)45-17-10-19-50-48-15-5-8-22-56(48)68-61(45)50)65-64(66-60)41-30-26-39(27-31-41)46-18-11-20-51-49-16-6-9-23-57(49)69-62(46)51/h1-37H
InChIKeyBSYAKCVRLJKPQQ-UHFFFAOYSA-N
XLogP18.08
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.09
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978299
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
3-dibenzofuran-2-yl-9-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole;3-dibenzofuran-2-yl-9-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]carbazole;9-(4-dibenzofuran-4-ylphenyl)-3-[8-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]carbazole;3-dibenzofuran-2-yl-9-[3-[8-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]phenyl]carbazole;3-dibenzofuran-2-yl-9-[4-[8-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 159742632
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168768428
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592678
3-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768306
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
3-[4-(3-dibenzofuran-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159061
3-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 158230973

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 134399270) is 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6c(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)ccc32)cc1.
What is the InChIKey of 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BSYAKCVRLJKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3O2S/c1-2-12-44(13-3-1)67-54-21-7-4-14-47(54)52-36-42(32-34-55(52)67)43-33-35-58-53(37-43)60-63(70-58)59(40-28-24-38(25-29-40)45-17-10-19-50-48-15-5-8-22-56(48)68-61(45)50)65-64(66-60)41-30-26-39(27-31-41)46-18-11-20-51-49-16-6-9-23-57(49)69-62(46)51/h1-37H.
What are the key properties of 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 912.09 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134399270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).