2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline

C56H34N4S2 — CID 164716901

IUPAC2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5c(-c6cccc7c6sc6ccccc67)sc6c(-c7ccccc7)nc7ccccc7c56)c4)c3)n2)cc1
InChIInChI=1S/C56H34N4S2/c1-4-17-35(18-5-1)50-53-49(44-28-10-12-31-46(44)57-50)48(52(62-53)45-30-16-29-43-42-27-11-13-32-47(42)61-51(43)45)40-25-14-23-38(33-40)39-24-15-26-41(34-39)56-59-54(36-19-6-2-7-20-36)58-55(60-56)37-21-8-3-9-22-37/h1-34H
InChIKeyIDHQJBVWGFJPGF-UHFFFAOYSA-N
MW827.05 g/mol
LogP15.67
Rot. Bonds7

About 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline

2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline (PubChem CID 164716901) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
PubChem CID164716901
Molecular FormulaC56H34N4S2
Molecular Weight827.05 g/mol
Exact Mass826.22
IUPAC Name2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5c(-c6cccc7c6sc6ccccc67)sc6c(-c7ccccc7)nc7ccccc7c56)c4)c3)n2)cc1
InChIInChI=1S/C56H34N4S2/c1-4-17-35(18-5-1)50-53-49(44-28-10-12-31-46(44)57-50)48(52(62-53)45-30-16-29-43-42-27-11-13-32-47(42)61-51(43)45)40-25-14-23-38(33-40)39-24-15-26-41(34-39)56-59-54(36-19-6-2-7-20-36)58-55(60-56)37-21-8-3-9-22-37/h1-34H
InChIKeyIDHQJBVWGFJPGF-UHFFFAOYSA-N
XLogP15.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzothiophen-4-yl-3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline
CID 164716166
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159383757
2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole
CID 164716297
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716471
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 139442256
2-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246935
6-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline
CID 155019111
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?
The IUPAC name of 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline (CID 164716901) is 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline.
What is the SMILES notation for 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?
The canonical SMILES for 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5c(-c6cccc7c6sc6ccccc67)sc6c(-c7ccccc7)nc7ccccc7c56)c4)c3)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?
The InChIKey is IDHQJBVWGFJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-4-17-35(18-5-1)50-53-49(44-28-10-12-31-46(44)57-50)48(52(62-53)45-30-16-29-43-42-27-11-13-32-47(42)61-51(43)45)40-25-14-23-38(33-40)39-24-15-26-41(34-39)56-59-54(36-19-6-2-7-20-36)58-55(60-56)37-21-8-3-9-22-37/h1-34H.
What are the key properties of 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?
2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline has a molecular weight of 827.05 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline is sourced from PubChem (CID 164716901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).