3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile

C37H22N4O — CID 71261603

IUPAC3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(C3(c4cccc(-c5cccc(C#N)c5)n4)c4ccccc4Oc4ccccc43)n2)c1
InChIInChI=1S/C37H22N4O/c38-23-25-9-5-11-27(21-25)31-15-7-19-35(40-31)37(29-13-1-3-17-33(29)42-34-18-4-2-14-30(34)37)36-20-8-16-32(41-36)28-12-6-10-26(22-28)24-39/h1-22H
InChIKeySDSXDBWJYAOAKN-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.04
Rot. Bonds4

About 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile

3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile (PubChem CID 71261603) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile
PubChem CID71261603
Molecular FormulaC37H22N4O
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(C3(c4cccc(-c5cccc(C#N)c5)n4)c4ccccc4Oc4ccccc43)n2)c1
InChIInChI=1S/C37H22N4O/c38-23-25-9-5-11-27(21-25)31-15-7-19-35(40-31)37(29-13-1-3-17-33(29)42-34-18-4-2-14-30(34)37)36-20-8-16-32(41-36)28-12-6-10-26(22-28)24-39/h1-22H
InChIKeySDSXDBWJYAOAKN-UHFFFAOYSA-N
XLogP8.04
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenyl)-6-[9-[6-(4-phenylphenyl)-2-pyridinyl]xanthen-9-yl]pyridine
CID 140758618
3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
CID 146266520
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
3-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163572723
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 166908825
2-tert-butyl-5-[6-[9-[6-(6-tert-butyl-3-pyridinyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]pyridine;methane
CID 159322657
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495

Frequently Asked Questions

What is the IUPAC name of 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile (CID 71261603) is 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2cccc(C3(c4cccc(-c5cccc(C#N)c5)n4)c4ccccc4Oc4ccccc43)n2)c1.
What is the InChIKey of 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile?
The InChIKey is SDSXDBWJYAOAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c38-23-25-9-5-11-27(21-25)31-15-7-19-35(40-31)37(29-13-1-3-17-33(29)42-34-18-4-2-14-30(34)37)36-20-8-16-32(41-36)28-12-6-10-26(22-28)24-39/h1-22H.
What are the key properties of 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile?
3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile has a molecular weight of 538.61 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 71261603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).