2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine

C44H30N4O — CID 166801326

IUPAC2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
SMILESC1=CC(c2ccc3ccc4c5ccccc5ccc4c3c2)Nc2oc3cccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)c3c21
InChIInChI=1S/C44H30N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26,38,41,45H,(H,46,47,48)
InChIKeyZPVLPWIYGQABNR-UHFFFAOYSA-N
MW630.75 g/mol
LogP10.57
Rot. Bonds4

About 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine

2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine (PubChem CID 166801326) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
PubChem CID166801326
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
SMILESC1=CC(c2ccc3ccc4c5ccccc5ccc4c3c2)Nc2oc3cccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)c3c21
InChIInChI=1S/C44H30N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26,38,41,45H,(H,46,47,48)
InChIKeyZPVLPWIYGQABNR-UHFFFAOYSA-N
XLogP10.57
TPSA61.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
4-phenanthren-3-yl-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246119
5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 166801245
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 166801416
4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 142294091
4-dibenzofuran-2-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170249185
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156549192
4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 176616944
9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801253
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluoranthen-8-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyridine
CID 163990467
4-phenanthren-2-yl-2-phenyl-6-(3-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170289982

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine (CID 166801326) is 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine is C1=CC(c2ccc3ccc4c5ccccc5ccc4c3c2)Nc2oc3cccc(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)c3c21.
What is the InChIKey of 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZPVLPWIYGQABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c1-3-11-29(12-4-1)41-46-42(30-13-5-2-6-14-30)48-43(47-41)35-16-9-17-39-40(35)36-24-25-38(45-44(36)49-39)31-19-18-28-21-22-33-32-15-8-7-10-27(32)20-23-34(33)37(28)26-31/h1-26,38,41,45H,(H,46,47,48).
What are the key properties of 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine?
2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine has a molecular weight of 630.75 g/mol, XLogP of 10.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-3-yl-5-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 166801326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).