7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile

C51H31N5S — CID 171421367

IUPAC7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C51H31N5S/c52-32-33-21-23-42-43-24-22-38(29-49(43)57-48(42)25-33)39-26-40(46-30-44(34-13-5-1-6-14-34)53-50(55-46)36-17-9-3-10-18-36)28-41(27-39)47-31-45(35-15-7-2-8-16-35)54-51(56-47)37-19-11-4-12-20-37/h1-31H
InChIKeyKRHLOMFZGPUICU-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.18
Rot. Bonds7

About 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile

7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile (PubChem CID 171421367) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
PubChem CID171421367
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12
InChIInChI=1S/C51H31N5S/c52-32-33-21-23-42-43-24-22-38(29-49(43)57-48(42)25-33)39-26-40(46-30-44(34-13-5-1-6-14-34)53-50(55-46)36-17-9-3-10-18-36)28-41(27-39)47-31-45(35-15-7-2-8-16-35)54-51(56-47)37-19-11-4-12-20-37/h1-31H
InChIKeyKRHLOMFZGPUICU-UHFFFAOYSA-N
XLogP13.18
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile (CID 171421367) is 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile is N#Cc1ccc2c(c1)sc1cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc12.
What is the InChIKey of 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile?
The InChIKey is KRHLOMFZGPUICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c52-32-33-21-23-42-43-24-22-38(29-49(43)57-48(42)25-33)39-26-40(46-30-44(34-13-5-1-6-14-34)53-50(55-46)36-17-9-3-10-18-36)28-41(27-39)47-31-45(35-15-7-2-8-16-35)54-51(56-47)37-19-11-4-12-20-37/h1-31H.
What are the key properties of 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile?
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile has a molecular weight of 745.91 g/mol, XLogP of 13.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 171421367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).