6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine

C50H36N4O — CID 163529513

IUPAC6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(c3cccc4oc5c(-c6ccc(-c7ccncc7)cc6)cc(-c6ccc(-c7ccncc7)cc6)cc5c34)=C2)=C1
InChIInChI=1S/C50H36N4O/c1-3-8-39(9-4-1)45-32-46(54-50(53-45)40-10-5-2-6-11-40)42-12-7-13-47-48(42)44-31-41(35-16-14-33(15-17-35)36-22-26-51-27-23-36)30-43(49(44)55-47)38-20-18-34(19-21-38)37-24-28-52-29-25-37/h1-3,5-8,10-32,50,54H,4,9H2
InChIKeyDRRZFXHUBXVIAY-UHFFFAOYSA-N
MW708.87 g/mol
LogP12.40
Rot. Bonds7

About 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine

6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine (PubChem CID 163529513) has the molecular formula C50H36N4O and a molecular weight of 708.87 g/mol. Its IUPAC name is 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine
PubChem CID163529513
Molecular FormulaC50H36N4O
Molecular Weight708.87 g/mol
Exact Mass708.29
IUPAC Name6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine
SMILESC1=CCCC(C2=NC(c3ccccc3)NC(c3cccc4oc5c(-c6ccc(-c7ccncc7)cc6)cc(-c6ccc(-c7ccncc7)cc6)cc5c34)=C2)=C1
InChIInChI=1S/C50H36N4O/c1-3-8-39(9-4-1)45-32-46(54-50(53-45)40-10-5-2-6-11-40)42-12-7-13-47-48(42)44-31-41(35-16-14-33(15-17-35)36-22-26-51-27-23-36)30-43(49(44)55-47)38-20-18-34(19-21-38)37-24-28-52-29-25-37/h1-3,5-8,10-32,50,54H,4,9H2
InChIKeyDRRZFXHUBXVIAY-UHFFFAOYSA-N
XLogP12.40
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
5-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-9-[2-(3-phenylphenyl)dibenzofuran-4-yl]-2,3-dihydrocarbazole
CID 139556106
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163750723
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
9-[4-[4-cyclohexa-1,3-dien-1-yl-6-(6,8-diphenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-1-methyl-1,2-dihydrocarbazole
CID 170065557
6,8-diphenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170205377
2-[6,8-bis(3-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;4-[4-(4-cyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzonitrile;4-[4-[4-[4-(4-cyanophenyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]benzonitrile
CID 160856208
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
7-dibenzofuran-1-yl-5-(6-dibenzofuran-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 172508090

Frequently Asked Questions

What is the IUPAC name of 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine?
The IUPAC name of 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine (CID 163529513) is 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine?
The canonical SMILES for 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine is C1=CCCC(C2=NC(c3ccccc3)NC(c3cccc4oc5c(-c6ccc(-c7ccncc7)cc6)cc(-c6ccc(-c7ccncc7)cc6)cc5c34)=C2)=C1.
What is the InChIKey of 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine?
The InChIKey is DRRZFXHUBXVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4O/c1-3-8-39(9-4-1)45-32-46(54-50(53-45)40-10-5-2-6-11-40)42-12-7-13-47-48(42)44-31-41(35-16-14-33(15-17-35)36-22-26-51-27-23-36)30-43(49(44)55-47)38-20-18-34(19-21-38)37-24-28-52-29-25-37/h1-3,5-8,10-32,50,54H,4,9H2.
What are the key properties of 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine?
6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine has a molecular weight of 708.87 g/mol, XLogP of 12.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,8-bis(4-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 163529513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).