2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline

C52H33N5O2 — CID 176869711

IUPAC2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline
SMILES[H]/N=C(/c1cccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)c1)c1cc(-c2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C52H33N5O2/c53-47(43-31-33(32-14-3-1-4-15-32)28-29-44(43)54-36-18-5-2-6-19-36)34-16-11-17-35(30-34)50-55-51(41-24-12-22-39-37-20-7-9-26-45(37)58-48(39)41)57-52(56-50)42-25-13-23-40-38-21-8-10-27-46(38)59-49(40)42/h1-31,53-54H/b53-47-
InChIKeyBSSUQLKPAWDNNW-LPHGPFDBSA-N
MW759.87 g/mol
LogP13.50
Rot. Bonds8

About 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline

2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline (PubChem CID 176869711) has the molecular formula C52H33N5O2 and a molecular weight of 759.87 g/mol. Its IUPAC name is 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline.

Molecular Properties

Compound Name2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline
PubChem CID176869711
Molecular FormulaC52H33N5O2
Molecular Weight759.87 g/mol
Exact Mass759.26
IUPAC Name2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline
SMILES[H]/N=C(/c1cccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)c1)c1cc(-c2ccccc2)ccc1Nc1ccccc1
InChIInChI=1S/C52H33N5O2/c53-47(43-31-33(32-14-3-1-4-15-32)28-29-44(43)54-36-18-5-2-6-19-36)34-16-11-17-35(30-34)50-55-51(41-24-12-22-39-37-20-7-9-26-45(37)58-48(39)41)57-52(56-50)42-25-13-23-40-38-21-8-10-27-46(38)59-49(40)42/h1-31,53-54H/b53-47-
InChIKeyBSSUQLKPAWDNNW-LPHGPFDBSA-N
XLogP13.50
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164723679
2-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850178
2-dibenzofuran-4-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 165160184
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170186979
2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177269991
2-[7-[4-(4-dibenzofuran-4-ylphenyl)phenyl]dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009476
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108
2-dibenzofuran-4-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155481453
2-dibenzofuran-4-yl-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 139441678
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
CID 154596856
2-dibenzofuran-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741551

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline?
The IUPAC name of 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline (CID 176869711) is 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline.
What is the SMILES notation for 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline?
The canonical SMILES for 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline is [H]/N=C(/c1cccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)c1)c1cc(-c2ccccc2)ccc1Nc1ccccc1.
What is the InChIKey of 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline?
The InChIKey is BSSUQLKPAWDNNW-LPHGPFDBSA-N. The full InChI is InChI=1S/C52H33N5O2/c53-47(43-31-33(32-14-3-1-4-15-32)28-29-44(43)54-36-18-5-2-6-19-36)34-16-11-17-35(30-34)50-55-51(41-24-12-22-39-37-20-7-9-26-45(37)58-48(39)41)57-52(56-50)42-25-13-23-40-38-21-8-10-27-46(38)59-49(40)42/h1-31,53-54H/b53-47-.
What are the key properties of 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline?
2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline has a molecular weight of 759.87 g/mol, XLogP of 13.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]benzenecarboximidoyl]-N,4-diphenylaniline is sourced from PubChem (CID 176869711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).