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

C57H40N4O — CID 170297555

IUPAC3-[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
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c4c3oc3ccccc34)n2)=C1
InChIInChI=1S/C57H40N4O/c1-5-16-39(17-6-1)41-28-32-46(33-29-41)61(47-34-30-42(31-35-47)40-18-7-2-8-19-40)48-25-15-24-45(38-48)49-36-37-51(54-53(49)50-26-13-14-27-52(50)62-54)57-59-55(43-20-9-3-10-21-43)58-56(60-57)44-22-11-4-12-23-44/h1-11,13-22,24-38H,12,23H2
InChIKeyKEHSLVPCTRYTAK-UHFFFAOYSA-N
MW796.97 g/mol
LogP15.31
Rot. Bonds9

About 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

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 (PubChem CID 170297555) has the molecular formula C57H40N4O and a molecular weight of 796.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170297555
Molecular FormulaC57H40N4O
Molecular Weight796.97 g/mol
Exact Mass796.32
IUPAC Name3-[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
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c4c3oc3ccccc34)n2)=C1
InChIInChI=1S/C57H40N4O/c1-5-16-39(17-6-1)41-28-32-46(33-29-41)61(47-34-30-42(31-35-47)40-18-7-2-8-19-40)48-25-15-24-45(38-48)49-36-37-51(54-53(49)50-26-13-14-27-52(50)62-54)57-59-55(43-20-9-3-10-21-43)58-56(60-57)44-22-11-4-12-23-44/h1-11,13-22,24-38H,12,23H2
InChIKeyKEHSLVPCTRYTAK-UHFFFAOYSA-N
XLogP15.31
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]phenyl]-N,4-diphenylaniline
CID 166974972
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
N-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 166974983
4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 166975321
3-[11-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 167424279
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
CID 174116463
CID 174116463
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-3-amine
CID 171757123
3-(4-dibenzofuran-4-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447918
3-(4-dibenzofuran-3-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447895
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167008116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c4)c4c3oc3ccccc34)n2)=C1.
What is the InChIKey of 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?
The InChIKey is KEHSLVPCTRYTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N4O/c1-5-16-39(17-6-1)41-28-32-46(33-29-41)61(47-34-30-42(31-35-47)40-18-7-2-8-19-40)48-25-15-24-45(38-48)49-36-37-51(54-53(49)50-26-13-14-27-52(50)62-54)57-59-55(43-20-9-3-10-21-43)58-56(60-57)44-22-11-4-12-23-44/h1-11,13-22,24-38H,12,23H2.
What are the key properties of 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?
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 has a molecular weight of 796.97 g/mol, XLogP of 15.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170297555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).