2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine

C28H21ClN2O — CID 167132857

IUPAC2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine
SMILESClc1nc(-c2cccc(C3=CC=CCC3)c2)cc(-c2cccc3oc4c(c23)CCC=C4)n1
InChIInChI=1S/C28H21ClN2O/c29-28-30-23(20-11-6-10-19(16-20)18-8-2-1-3-9-18)17-24(31-28)21-13-7-15-26-27(21)22-12-4-5-14-25(22)32-26/h1-2,5-8,10-11,13-17H,3-4,9,12H2
InChIKeyIQIVAXAPONDRDK-UHFFFAOYSA-N
MW436.94 g/mol
LogP7.90
Rot. Bonds3

About 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine

2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine (PubChem CID 167132857) has the molecular formula C28H21ClN2O and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine
PubChem CID167132857
Molecular FormulaC28H21ClN2O
Molecular Weight436.94 g/mol
Exact Mass436.13
IUPAC Name2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine
SMILESClc1nc(-c2cccc(C3=CC=CCC3)c2)cc(-c2cccc3oc4c(c23)CCC=C4)n1
InChIInChI=1S/C28H21ClN2O/c29-28-30-23(20-11-6-10-19(16-20)18-8-2-1-3-9-18)17-24(31-28)21-13-7-15-26-27(21)22-12-4-5-14-25(22)32-26/h1-2,5-8,10-11,13-17H,3-4,9,12H2
InChIKeyIQIVAXAPONDRDK-UHFFFAOYSA-N
XLogP7.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987174
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
2-(8,9-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-(3-phenanthren-3-ylphenyl)-1,3,5-triazine
CID 170134501
2-chloro-4-(8,9-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 153130331
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754
9-(3,10-diphenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 175630373
2-chloro-4-[3-(7,8-dihydronaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 174310954
2-chloro-4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazine
CID 155201224
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
2-(7,7-dimethyl-3,4-dihydrofluoreno[4,3-b][1]benzofuran-5-yl)-4,6-diphenylpyrimidine
CID 163556619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine?
The IUPAC name of 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine (CID 167132857) is 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine is Clc1nc(-c2cccc(C3=CC=CCC3)c2)cc(-c2cccc3oc4c(c23)CCC=C4)n1.
What is the InChIKey of 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine?
The InChIKey is IQIVAXAPONDRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O/c29-28-30-23(20-11-6-10-19(16-20)18-8-2-1-3-9-18)17-24(31-28)21-13-7-15-26-27(21)22-12-4-5-14-25(22)32-26/h1-2,5-8,10-11,13-17H,3-4,9,12H2.
What are the key properties of 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine?
2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine has a molecular weight of 436.94 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(8,9-dihydrodibenzofuran-1-yl)pyrimidine is sourced from PubChem (CID 167132857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).