9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine

C46H29N5O — CID 171597007

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)cc1
InChIInChI=1S/C46H29N5O/c1-47-35-22-26-37(27-23-35)51(36-24-20-32(21-25-36)31-12-5-2-6-13-31)38-28-29-39-42(30-38)52-41-19-11-18-40(43(39)41)46-49-44(33-14-7-3-8-15-33)48-45(50-46)34-16-9-4-10-17-34/h2-30H
InChIKeyBOYOWCGSCZKYNM-UHFFFAOYSA-N
MW667.77 g/mol
LogP12.46
Rot. Bonds7

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine (PubChem CID 171597007) has the molecular formula C46H29N5O and a molecular weight of 667.77 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
PubChem CID171597007
Molecular FormulaC46H29N5O
Molecular Weight667.77 g/mol
Exact Mass667.24
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)cc1
InChIInChI=1S/C46H29N5O/c1-47-35-22-26-37(27-23-35)51(36-24-20-32(21-25-36)31-12-5-2-6-13-31)38-28-29-39-42(30-38)52-41-19-11-18-40(43(39)41)46-49-44(33-14-7-3-8-15-33)48-45(50-46)34-16-9-4-10-17-34/h2-30H
InChIKeyBOYOWCGSCZKYNM-UHFFFAOYSA-N
XLogP12.46
TPSA59.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-phenylphenyl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-amine
CID 176818480
N,N-diphenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-amine
CID 171597046
9-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 171597091
N,N-diphenyl-4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]aniline
CID 171757052
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 171597177
N,4-diphenyl-N-[4-[9-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]aniline
CID 171757172
1-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 176853518
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164797247
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 159276431
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 170095870
N-[4-[1-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 170093258
N-phenyl-N-(4-phenylphenyl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-3-amine
CID 171597107

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine (CID 171597007) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine is [C-]#[N+]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is BOYOWCGSCZKYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5O/c1-47-35-22-26-37(27-23-35)51(36-24-20-32(21-25-36)31-12-5-2-6-13-31)38-28-29-39-42(30-38)52-41-19-11-18-40(43(39)41)46-49-44(33-14-7-3-8-15-33)48-45(50-46)34-16-9-4-10-17-34/h2-30H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 667.77 g/mol, XLogP of 12.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-isocyanophenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 171597007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).