9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

C38H24N4O — CID 166801253

IUPAC9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(C2N=C(c3cc4c5ccccc5ccc4c4ccccc34)NC(c3cccc4oc5cccnc5c34)=N2)cc1
InChIInChI=1S/C38H24N4O/c1-2-11-24(12-3-1)36-40-37(29-16-8-17-32-34(29)35-33(43-32)18-9-21-39-35)42-38(41-36)31-22-30-25-13-5-4-10-23(25)19-20-28(30)26-14-6-7-15-27(26)31/h1-22,36H,(H,40,41,42)
InChIKeyVASBCPWSHAILMV-UHFFFAOYSA-N
MW552.64 g/mol
LogP8.94
Rot. Bonds3

About 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine

9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 166801253) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
PubChem CID166801253
Molecular FormulaC38H24N4O
Molecular Weight552.64 g/mol
Exact Mass552.20
IUPAC Name9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(C2N=C(c3cc4c5ccccc5ccc4c4ccccc34)NC(c3cccc4oc5cccnc5c34)=N2)cc1
InChIInChI=1S/C38H24N4O/c1-2-11-24(12-3-1)36-40-37(29-16-8-17-32-34(29)35-33(43-32)18-9-21-39-35)42-38(41-36)31-22-30-25-13-5-4-10-23(25)19-20-28(30)26-14-6-7-15-27(26)31/h1-22,36H,(H,40,41,42)
InChIKeyVASBCPWSHAILMV-UHFFFAOYSA-N
XLogP8.94
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6-chrysen-3-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 166801245
9-[6-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 163907995
9-(4-chrysen-6-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801929
2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 142294091
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
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
9-(6-chrysen-3-yl-4-naphthalen-2-yl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 166801457
2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170290357
4-(6-benzo[c]phenanthren-2-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158958108
9-(4-naphtho[1,2-h]isoquinolin-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 174287407
9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801334

Frequently Asked Questions

What is the IUPAC name of 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine (CID 166801253) is 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is c1ccc(C2N=C(c3cc4c5ccccc5ccc4c4ccccc34)NC(c3cccc4oc5cccnc5c34)=N2)cc1.
What is the InChIKey of 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is VASBCPWSHAILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O/c1-2-11-24(12-3-1)36-40-37(29-16-8-17-32-34(29)35-33(43-32)18-9-21-39-35)42-38(41-36)31-22-30-25-13-5-4-10-23(25)19-20-28(30)26-14-6-7-15-27(26)31/h1-22,36H,(H,40,41,42).
What are the key properties of 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine?
9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 552.64 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chrysen-6-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 166801253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).