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2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C50H30N6S2 — CID 155050217

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CC=CC(c5nc(-c6ccccc6)c6sc7ccccc7c6n5)C3S4)n2)cc1
InChIInChI=1S/C50H30N6S2/c51-29-34-17-7-8-18-35(34)30-25-27-33(28-26-30)48-54-47(32-15-5-2-6-16-32)55-49(56-48)38-21-12-24-41-42(38)37-20-11-22-39(45(37)58-41)50-52-43(31-13-3-1-4-14-31)46-44(53-50)36-19-9-10-23-40(36)57-46/h1-28,39,45H
InChIKeyFMCCEWFIJMWYQH-UHFFFAOYSA-N
MW778.97 g/mol
LogP12.45
Rot. Bonds6

About 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155050217) has the molecular formula C50H30N6S2 and a molecular weight of 778.97 g/mol. Its IUPAC name is 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID155050217
Molecular FormulaC50H30N6S2
Molecular Weight778.97 g/mol
Exact Mass778.20
IUPAC Name2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CC=CC(c5nc(-c6ccccc6)c6sc7ccccc7c6n5)C3S4)n2)cc1
InChIInChI=1S/C50H30N6S2/c51-29-34-17-7-8-18-35(34)30-25-27-33(28-26-30)48-54-47(32-15-5-2-6-16-32)55-49(56-48)38-21-12-24-41-42(38)37-20-11-22-39(45(37)58-41)50-52-43(31-13-3-1-4-14-31)46-44(53-50)36-19-9-10-23-40(36)57-46/h1-28,39,45H
InChIKeyFMCCEWFIJMWYQH-UHFFFAOYSA-N
XLogP12.45
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155050217) is 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CC=CC(c5nc(-c6ccccc6)c6sc7ccccc7c6n5)C3S4)n2)cc1.
What is the InChIKey of 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is FMCCEWFIJMWYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6S2/c51-29-34-17-7-8-18-35(34)30-25-27-33(28-26-30)48-54-47(32-15-5-2-6-16-32)55-49(56-48)38-21-12-24-41-42(38)37-20-11-22-39(45(37)58-41)50-52-43(31-13-3-1-4-14-31)46-44(53-50)36-19-9-10-23-40(36)57-46/h1-28,39,45H.
What are the key properties of 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 778.97 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-phenyl-6-[6-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-5a,6-dihydrodibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155050217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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