N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine

C45H30N6O2 — CID 154596680

IUPACN-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine
SMILES[H]/N=C(\c1cccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2O3)c1)c1ccccc1Nc1ccncc1
InChIInChI=1S/C45H30N6O2/c46-42(36-16-7-8-17-37(36)48-35-22-24-47-25-23-35)33-15-9-14-31(26-33)32-18-20-38-40(27-32)53-41-28-34(19-21-39(41)52-38)45-50-43(29-10-3-1-4-11-29)49-44(51-45)30-12-5-2-6-13-30/h1-28,46H,(H,47,48)/b46-42+
InChIKeyRDAZPPAZPCAHOO-IFJLIMJSSA-N
MW686.78 g/mol
LogP10.99
Rot. Bonds8

About N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine

N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine (PubChem CID 154596680) has the molecular formula C45H30N6O2 and a molecular weight of 686.78 g/mol. Its IUPAC name is N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine
PubChem CID154596680
Molecular FormulaC45H30N6O2
Molecular Weight686.78 g/mol
Exact Mass686.24
IUPAC NameN-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine
SMILES[H]/N=C(\c1cccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2O3)c1)c1ccccc1Nc1ccncc1
InChIInChI=1S/C45H30N6O2/c46-42(36-16-7-8-17-37(36)48-35-22-24-47-25-23-35)33-15-9-14-31(26-33)32-18-20-38-40(27-32)53-41-28-34(19-21-39(41)52-38)45-50-43(29-10-3-1-4-11-29)49-44(51-45)30-12-5-2-6-13-30/h1-28,46H,(H,47,48)/b46-42+
InChIKeyRDAZPPAZPCAHOO-IFJLIMJSSA-N
XLogP10.99
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzenecarboximidoyl]-N-phenylaniline
CID 154596856
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N-phenylaniline
CID 154596550
N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine
CID 152976135
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyridine-2-carboximidoyl]-N-phenylaniline
CID 176869716
N-[[[9,9-dimethyl-7-[3-[2-(pyridin-4-ylamino)benzenecarboximidoyl]phenyl]fluoren-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 176869686
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluorene-3-carboximidoyl]-N,4-diphenylaniline
CID 154596750
1-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carboximidoyl]-N-phenylnaphthalen-2-amine
CID 154596585
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[3-(1,2,2-triphenylethenyl)phenyl]-1,3,5-triazine
CID 138548371
2-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 168835981
2,4-diphenyl-6-[4-[3-[6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163452387
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-quinolin-2-yldibenzo-p-dioxin-2-yl]quinoline
CID 146666271
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine (CID 154596680) is N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine is [H]/N=C(\c1cccc(-c2ccc3c(c2)Oc2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2O3)c1)c1ccccc1Nc1ccncc1.
What is the InChIKey of N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine?
The InChIKey is RDAZPPAZPCAHOO-IFJLIMJSSA-N. The full InChI is InChI=1S/C45H30N6O2/c46-42(36-16-7-8-17-37(36)48-35-22-24-47-25-23-35)33-15-9-14-31(26-33)32-18-20-38-40(27-32)53-41-28-34(19-21-39(41)52-38)45-50-43(29-10-3-1-4-11-29)49-44(51-45)30-12-5-2-6-13-30/h1-28,46H,(H,47,48)/b46-42+.
What are the key properties of N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine?
N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine has a molecular weight of 686.78 g/mol, XLogP of 10.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzo-p-dioxin-2-yl]benzenecarboximidoyl]phenyl]pyridin-4-amine is sourced from PubChem (CID 154596680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).