4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile

C35H23N3O — CID 166865711

IUPAC4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(C2=CC=CCC2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C35H23N3O/c36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-5,7-12,14-21H,6,13H2
InChIKeyQNGOLTLTCSKWQR-UHFFFAOYSA-N
MW501.59 g/mol
LogP8.98
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile

4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 166865711) has the molecular formula C35H23N3O and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile
PubChem CID166865711
Molecular FormulaC35H23N3O
Molecular Weight501.59 g/mol
Exact Mass501.18
IUPAC Name4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(C2=CC=CCC2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1
InChIInChI=1S/C35H23N3O/c36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-5,7-12,14-21H,6,13H2
InChIKeyQNGOLTLTCSKWQR-UHFFFAOYSA-N
XLogP8.98
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159062413
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
8-(8-cyclohexa-1,3-dien-1-yldibenzofuran-2-yl)-16-(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 163487092
2-dibenzofuran-4-yl-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166953249
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenylbenzonitrile
CID 146353744
2-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850178
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
4-[4-[4-(5-dibenzofuran-4-yl-3,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509347
2-(4-dibenzofuran-4-ylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159714713
4-[4-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]benzonitrile
CID 139381456

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile (CID 166865711) is 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(C2=CC=CCC2)nc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)nc1-c1ccccc1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is QNGOLTLTCSKWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3O/c36-22-30-32(24-10-3-1-4-11-24)37-35(38-33(30)25-12-5-2-6-13-25)26-20-18-23(19-21-26)27-15-9-16-29-28-14-7-8-17-31(28)39-34(27)29/h1-5,7-12,14-21H,6,13H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile?
4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 501.59 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 166865711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).