4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile

C42H27N3O — CID 166031495

IUPAC4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3O4)n2)cc1
InChIInChI=1S/C42H27N3O/c43-28-29-20-22-31(23-21-29)38-27-37(30-12-4-1-5-13-30)44-41(45-38)32-24-25-40-36(26-32)42(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-11-19-39(35)46-40/h1-27H
InChIKeySEYWWSPPKXJIEK-UHFFFAOYSA-N
MW589.70 g/mol
LogP9.84
Rot. Bonds5

About 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile

4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 166031495) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
PubChem CID166031495
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3O4)n2)cc1
InChIInChI=1S/C42H27N3O/c43-28-29-20-22-31(23-21-29)38-27-37(30-12-4-1-5-13-30)44-41(45-38)32-24-25-40-36(26-32)42(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-11-19-39(35)46-40/h1-27H
InChIKeySEYWWSPPKXJIEK-UHFFFAOYSA-N
XLogP9.84
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 166031454
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 166031441
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
CID 166031323
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile (CID 166031495) is 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3O4)n2)cc1.
What is the InChIKey of 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is SEYWWSPPKXJIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c43-28-29-20-22-31(23-21-29)38-27-37(30-12-4-1-5-13-30)44-41(45-38)32-24-25-40-36(26-32)42(33-14-6-2-7-15-33,34-16-8-3-9-17-34)35-18-10-11-19-39(35)46-40/h1-27H.
What are the key properties of 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile?
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 589.70 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 166031495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).