N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline

C52H37N3O — CID 166974617

IUPACN-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc2oc3ccccc3c12
InChIInChI=1S/C52H37N3O/c1-5-15-36(16-6-1)37-25-29-43(30-26-37)55(42-21-11-4-12-22-42)44-31-27-38(28-32-44)41-33-46(51-45-23-13-14-24-49(45)56-50(51)34-41)48-35-47(39-17-7-2-8-18-39)53-52(54-48)40-19-9-3-10-20-40/h1-35,48H,(H,53,54)
InChIKeyYOPFJSOJTSEZJF-UHFFFAOYSA-N
MW719.89 g/mol
LogP13.52
Rot. Bonds8

About N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline

N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline (PubChem CID 166974617) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
PubChem CID166974617
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC NameN-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc2oc3ccccc3c12
InChIInChI=1S/C52H37N3O/c1-5-15-36(16-6-1)37-25-29-43(30-26-37)55(42-21-11-4-12-22-42)44-31-27-38(28-32-44)41-33-46(51-45-23-13-14-24-49(45)56-50(51)34-41)48-35-47(39-17-7-2-8-18-39)53-52(54-48)40-19-9-3-10-20-40/h1-35,48H,(H,53,54)
InChIKeyYOPFJSOJTSEZJF-UHFFFAOYSA-N
XLogP13.52
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)-N,4-diphenylaniline
CID 170030744
N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N,4-diphenylaniline
CID 138651647
9-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-diphenyldibenzofuran-3-amine
CID 170079403
4-naphtho[1,2-b][1]benzofuran-9-yl-2-phenyl-6-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]naphthalen-1-yl]-1,6-dihydropyrimidine
CID 174304671
N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 138651086
N-[4-[1-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 170093258
4-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-2,6-diphenyl-1,6-dihydropyrimidine
CID 143904743
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N,4-diphenylaniline
CID 167132748
N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,3-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161375277
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-bis(4-phenylphenyl)aniline
CID 154938698

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline (CID 166974617) is N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline is C1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc2oc3ccccc3c12.
What is the InChIKey of N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline?
The InChIKey is YOPFJSOJTSEZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-5-15-36(16-6-1)37-25-29-43(30-26-37)55(42-21-11-4-12-22-42)44-31-27-38(28-32-44)41-33-46(51-45-23-13-14-24-49(45)56-50(51)34-41)48-35-47(39-17-7-2-8-18-39)53-52(54-48)40-19-9-3-10-20-40/h1-35,48H,(H,53,54).
What are the key properties of N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline?
N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline has a molecular weight of 719.89 g/mol, XLogP of 13.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 166974617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).