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

C54H32N4S2 — CID 159087605

IUPAC6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3nc(-c3cccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)c3)c3sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)34-28-30-35(31-29-34)39-22-12-24-43-47-42-21-8-10-27-46(42)60-51(47)48(55-49(39)43)37-18-11-19-38(32-37)53-56-52(36-16-5-2-6-17-36)57-54(58-53)44-25-13-23-41-40-20-7-9-26-45(40)59-50(41)44/h1-32H
InChIKeyKBQGEQYBNREBGC-UHFFFAOYSA-N
MW801.01 g/mol
LogP15.16
Rot. Bonds6

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

6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159087605) has the molecular formula C54H32N4S2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
PubChem CID159087605
Molecular FormulaC54H32N4S2
Molecular Weight801.01 g/mol
Exact Mass800.21
IUPAC Name6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cccc4c3nc(-c3cccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)c3)c3sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)34-28-30-35(31-29-34)39-22-12-24-43-47-42-21-8-10-27-46(42)60-51(47)48(55-49(39)43)37-18-11-19-38(32-37)53-56-52(36-16-5-2-6-17-36)57-54(58-53)44-25-13-23-41-40-20-7-9-26-45(40)59-50(41)44/h1-32H
InChIKeyKBQGEQYBNREBGC-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

Analyze 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
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-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
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-6-(3-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139305040
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416
4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146549386

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 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) is 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc(-c3cccc4c3nc(-c3cccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)c3)c3sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is KBQGEQYBNREBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S2/c1-3-14-33(15-4-1)34-28-30-35(31-29-34)39-22-12-24-43-47-42-21-8-10-27-46(42)60-51(47)48(55-49(39)43)37-18-11-19-38(32-37)53-56-52(36-16-5-2-6-17-36)57-54(58-53)44-25-13-23-41-40-20-7-9-26-45(40)59-50(41)44/h1-32H.
What are the key properties of 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[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 6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).