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

C54H32N4S2 — CID 159383757

IUPAC3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5cc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)52-56-53(34-16-5-2-6-17-34)58-54(57-52)39-21-12-20-38(31-39)49-51-48(44-23-8-10-27-47(44)60-51)43-29-28-36(32-45(43)55-49)35-18-11-19-37(30-35)40-24-13-25-42-41-22-7-9-26-46(41)59-50(40)42/h1-32H
InChIKeyYHNPCDJIVXVPDF-UHFFFAOYSA-N
MW801.01 g/mol
LogP15.16
Rot. Bonds6

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

3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159383757) has the molecular formula C54H32N4S2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID159383757
Molecular FormulaC54H32N4S2
Molecular Weight801.01 g/mol
Exact Mass800.21
IUPAC Name3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5cc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)52-56-53(34-16-5-2-6-17-34)58-54(57-52)39-21-12-20-38(31-39)49-51-48(44-23-8-10-27-47(44)60-51)43-29-28-36(32-45(43)55-49)35-18-11-19-37(30-35)40-24-13-25-42-41-22-7-9-26-46(41)59-50(40)42/h1-32H
InChIKeyYHNPCDJIVXVPDF-UHFFFAOYSA-N
XLogP15.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158165735
6-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline;3-dibenzothiophen-3-yl-6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159683948
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
3-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549899
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-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 159087605
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
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 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) is 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5cc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)ccc5c5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is YHNPCDJIVXVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)52-56-53(34-16-5-2-6-17-34)58-54(57-52)39-21-12-20-38(31-39)49-51-48(44-23-8-10-27-47(44)60-51)43-29-28-36(32-45(43)55-49)35-18-11-19-37(30-35)40-24-13-25-42-41-22-7-9-26-46(41)59-50(40)42/h1-32H.
What are the key properties of 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 801.01 g/mol, XLogP of 15.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159383757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).