4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

C52H37N3O — CID 166975321

IUPAC4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILESC1=CCCC(c2cc(-c3ccccc3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)=C1
InChIInChI=1S/C52H37N3O/c1-5-15-36(16-6-1)38-25-29-42(30-26-38)55(43-31-27-39(28-32-43)37-17-7-2-8-18-37)48-34-33-45(51-50(48)44-23-13-14-24-49(44)56-51)52-53-46(40-19-9-3-10-20-40)35-47(54-52)41-21-11-4-12-22-41/h1-11,13-21,23-35H,12,22H2
InChIKeySSHHYSJRRFEPSN-UHFFFAOYSA-N
MW719.89 g/mol
LogP14.25
Rot. Bonds8

About 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 166975321) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID166975321
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC Name4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILESC1=CCCC(c2cc(-c3ccccc3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)=C1
InChIInChI=1S/C52H37N3O/c1-5-15-36(16-6-1)38-25-29-42(30-26-38)55(43-31-27-39(28-32-43)37-17-7-2-8-18-37)48-34-33-45(51-50(48)44-23-13-14-24-49(44)56-51)52-53-46(40-19-9-3-10-20-40)35-47(54-52)41-21-11-4-12-22-41/h1-11,13-21,23-35H,12,22H2
InChIKeySSHHYSJRRFEPSN-UHFFFAOYSA-N
XLogP14.25
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-N,N-bis(4-phenylphenyl)aniline
CID 170297555
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
N,N-bis(4-phenylphenyl)-4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)dibenzofuran-1-amine
CID 166974976
N-phenanthren-3-yl-N,4-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138
N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069839
4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 169048402
N-[4-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 170094690
4-naphthalen-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069342
4-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 153447933
N,N-di(phenanthren-2-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820562
4-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 168848086

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (CID 166975321) is 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is C1=CCCC(c2cc(-c3ccccc3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)=C1.
What is the InChIKey of 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is SSHHYSJRRFEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-5-15-36(16-6-1)38-25-29-42(30-26-38)55(43-31-27-39(28-32-43)37-17-7-2-8-18-37)48-34-33-45(51-50(48)44-23-13-14-24-49(44)56-51)52-53-46(40-19-9-3-10-20-40)35-47(54-52)41-21-11-4-12-22-41/h1-11,13-21,23-35H,12,22H2.
What are the key properties of 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 719.89 g/mol, XLogP of 14.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 166975321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).