4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine

C47H34N2O — CID 146388549

IUPAC4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)n2)C=C1
InChIInChI=1S/C47H34N2O/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)49-46(48-42)36-27-25-33(26-28-36)37-29-30-45-41(31-37)47(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-23-13-14-24-44(40)50-45/h1-17,19-32,35H,18H2
InChIKeyIGOYSCHBUFEEAL-UHFFFAOYSA-N
MW642.80 g/mol
LogP11.57
Rot. Bonds6

About 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine

4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine (PubChem CID 146388549) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
PubChem CID146388549
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)n2)C=C1
InChIInChI=1S/C47H34N2O/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)49-46(48-42)36-27-25-33(26-28-36)37-29-30-45-41(31-37)47(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-23-13-14-24-44(40)50-45/h1-17,19-32,35H,18H2
InChIKeyIGOYSCHBUFEEAL-UHFFFAOYSA-N
XLogP11.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388782
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 174255529
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
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-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146388551
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
2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
CID 166031323
2-cyclohexa-2,4-dien-1-yl-4-[(7E)-6-methylidene-3-phenylspiro[10,11-dihydro-9H-benzo[9]annulene-5,9'-xanthene]-8-yl]-6-phenyl-1,3,5-triazine
CID 154940284
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine (CID 146388549) is 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine is C1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4O5)cc3)n2)C=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine?
The InChIKey is IGOYSCHBUFEEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2O/c1-5-15-34(16-6-1)42-32-43(35-17-7-2-8-18-35)49-46(48-42)36-27-25-33(26-28-36)37-29-30-45-41(31-37)47(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-23-13-14-24-44(40)50-45/h1-17,19-32,35H,18H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine?
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine has a molecular weight of 642.80 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 146388549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).