6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline

C76H48N4S2 — CID 164997910

IUPAC6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline
SMILESc1ccc(-c2nc(-c3ccccc3)c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc3n2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/2C38H24N2S/c1-3-10-27(11-4-1)36-37(28-12-5-2-6-13-28)40-38-30(15-9-16-33(38)39-36)26-20-18-25(19-21-26)29-22-23-35-32(24-29)31-14-7-8-17-34(31)41-35;1-3-9-27(10-4-1)37-33-24-29(19-21-34(33)39-38(40-37)28-11-5-2-6-12-28)25-15-17-26(18-16-25)30-20-22-36-32(23-30)31-13-7-8-14-35(31)41-36/h2*1-24H
InChIKeyHUUBSJVISTXFRL-UHFFFAOYSA-N
MW1081.38 g/mol
LogP21.33
Rot. Bonds8

About 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline

6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline (PubChem CID 164997910) has the molecular formula C76H48N4S2 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline
PubChem CID164997910
Molecular FormulaC76H48N4S2
Molecular Weight1081.38 g/mol
Exact Mass1080.33
IUPAC Name6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline
SMILESc1ccc(-c2nc(-c3ccccc3)c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc3n2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/2C38H24N2S/c1-3-10-27(11-4-1)36-37(28-12-5-2-6-13-28)40-38-30(15-9-16-33(38)39-36)26-20-18-25(19-21-26)29-22-23-35-32(24-29)31-14-7-8-17-34(31)41-35;1-3-9-27(10-4-1)37-33-24-29(19-21-34(33)39-38(40-37)28-11-5-2-6-12-28)25-15-17-26(18-16-25)30-20-22-36-32(23-30)31-13-7-8-14-35(31)41-36/h2*1-24H
InChIKeyHUUBSJVISTXFRL-UHFFFAOYSA-N
XLogP21.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-dibenzothiophen-2-yl-2,4-diphenylquinazoline;5-dibenzothiophen-2-yl-2,3-diphenylquinoxaline;2-(4-dibenzothiophen-2-ylphenyl)-3-(3,5-diphenylphenyl)quinoxaline
CID 165069250
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
7-dibenzothiophen-2-yl-2,4-diphenylquinazoline;7-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;2-dibenzothiophen-3-yl-3-[4-(3-phenylphenyl)phenyl]quinoxaline
CID 165020673
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline;5-dibenzothiophen-1-yl-2,3-diphenylquinoxaline;6-dibenzothiophen-1-yl-2,3-diphenylquinoxaline;7-dibenzothiophen-1-yl-5-(4-phenylphenyl)-1,6-naphthyridine;2-(4-dibenzothiophen-1-ylphenyl)-3-[3-(3-phenylphenyl)phenyl]quinoxaline
CID 167584479
6-dibenzothiophen-1-yl-2,4-diphenylquinazoline
CID 164987004
6-(4-dibenzofuran-1-ylphenyl)-2,4-diphenylquinazoline;7-(4-dibenzofuran-1-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzofuran-1-ylphenyl)-2,3-diphenylquinoxaline
CID 165054552
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
5-(4-dibenzothiophen-4-ylphenyl)-3-naphthalen-2-yl-2-phenylquinoxaline
CID 171724764
3-dibenzothiophen-2-yl-9-[4-[6-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinazolin-4-yl]phenyl]carbazole
CID 126632050
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396

Frequently Asked Questions

What is the IUPAC name of 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline?
The IUPAC name of 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline (CID 164997910) is 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline?
The canonical SMILES for 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline is c1ccc(-c2nc(-c3ccccc3)c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)ccc3n2)cc1.c1ccc(-c2nc3cccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3nc2-c2ccccc2)cc1.
What is the InChIKey of 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline?
The InChIKey is HUUBSJVISTXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H24N2S/c1-3-10-27(11-4-1)36-37(28-12-5-2-6-13-28)40-38-30(15-9-16-33(38)39-36)26-20-18-25(19-21-26)29-22-23-35-32(24-29)31-14-7-8-17-34(31)41-35;1-3-9-27(10-4-1)37-33-24-29(19-21-34(33)39-38(40-37)28-11-5-2-6-12-28)25-15-17-26(18-16-25)30-20-22-36-32(23-30)31-13-7-8-14-35(31)41-36/h2*1-24H.
What are the key properties of 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline?
6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline has a molecular weight of 1081.38 g/mol, XLogP of 21.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 164997910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).