2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine

C48H31N3O — CID 166031323

IUPAC2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1
InChIInChI=1S/C48H31N3O/c1-49-40-27-24-34(25-28-40)44-32-43(33-14-5-2-6-15-33)50-47(51-44)37-17-13-16-35(30-37)36-26-29-46-42(31-36)48(38-18-7-3-8-19-38,39-20-9-4-10-21-39)41-22-11-12-23-45(41)52-46/h2-32H
InChIKeyVKCDOEYNIYGCHK-UHFFFAOYSA-N
MW665.80 g/mol
LogP12.18
Rot. Bonds6

About 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine

2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine (PubChem CID 166031323) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
PubChem CID166031323
Molecular FormulaC48H31N3O
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1
InChIInChI=1S/C48H31N3O/c1-49-40-27-24-34(25-28-40)44-32-43(33-14-5-2-6-15-33)50-47(51-44)37-17-13-16-35(30-37)36-26-29-46-42(31-36)48(38-18-7-3-8-19-38,39-20-9-4-10-21-39)41-22-11-12-23-45(41)52-46/h2-32H
InChIKeyVKCDOEYNIYGCHK-UHFFFAOYSA-N
XLogP12.18
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-naphthalen-1-yl-1,3,5-triazine
CID 166031492
2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 156675428
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
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
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-(9,9-diphenylxanthen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388734
2,4-bis(4-phenylphenyl)-6-[2-(9-phenylxanthen-9-yl)phenyl]pyrimidine;2,4-diphenyl-6-[2-(9-phenylxanthen-9-yl)phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[2-(9-phenylxanthen-9-yl)phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[2-(9-phenylxanthen-9-yl)phenyl]pyrimidine
CID 159427874
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine?
The IUPAC name of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine (CID 166031323) is 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine.
What is the SMILES notation for 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine?
The canonical SMILES for 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine is [C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)c3)n2)cc1.
What is the InChIKey of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine?
The InChIKey is VKCDOEYNIYGCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-49-40-27-24-34(25-28-40)44-32-43(33-14-5-2-6-15-33)50-47(51-44)37-17-13-16-35(30-37)36-26-29-46-42(31-36)48(38-18-7-3-8-19-38,39-20-9-4-10-21-39)41-22-11-12-23-45(41)52-46/h2-32H.
What are the key properties of 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine?
2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine has a molecular weight of 665.80 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine is sourced from PubChem (CID 166031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).