5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

C38H22N4O — CID 168785356

IUPAC5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc4c3ccc3ccc5ccccc5c34)nc(-c3cccc4oc5ncccc5c34)n2)cc1
InChIInChI=1S/C38H22N4O/c1-2-10-25(11-3-1)35-40-36(42-37(41-35)30-15-7-17-32-34(30)31-16-8-22-39-38(31)43-32)29-14-6-13-28-27(29)21-20-24-19-18-23-9-4-5-12-26(23)33(24)28/h1-22H
InChIKeyCABZPBIRSVFOOJ-UHFFFAOYSA-N
MW550.62 g/mol
LogP9.63
Rot. Bonds3

About 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine

5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785356) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168785356
Molecular FormulaC38H22N4O
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc4c3ccc3ccc5ccccc5c34)nc(-c3cccc4oc5ncccc5c34)n2)cc1
InChIInChI=1S/C38H22N4O/c1-2-10-25(11-3-1)35-40-36(42-37(41-35)30-15-7-17-32-34(30)31-16-8-22-39-38(31)43-32)29-14-6-13-28-27(29)21-20-24-19-18-23-9-4-5-12-26(23)33(24)28/h1-22H
InChIKeyCABZPBIRSVFOOJ-UHFFFAOYSA-N
XLogP9.63
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 59.63
H-Bond Donors ≤ 50
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-[4-naphthalen-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 168784897
5-[4-[4-(4-dibenzofuran-1-ylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 168785670
4-(4-chrysen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168784952
5-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 168785698
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
2-dibenzofuran-1-yl-4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-6-phenyl-1,3,5-triazine
CID 166848478
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 168785394
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
2-chrysen-3-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785691
2-(6-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166740940
8-benzo[c]phenanthren-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785391
8-[8-[7-[4-([1]benzofuro[2,3-b]pyridin-5-yl)-6-phenanthren-3-yl-1,3,5-triazin-2-yl]naphthalen-2-yl]fluoranthen-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 175614349

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785356) is 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is c1ccc(-c2nc(-c3cccc4c3ccc3ccc5ccccc5c34)nc(-c3cccc4oc5ncccc5c34)n2)cc1.
What is the InChIKey of 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is CABZPBIRSVFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-10-25(11-3-1)35-40-36(42-37(41-35)30-15-7-17-32-34(30)31-16-8-22-39-38(31)43-32)29-14-6-13-28-27(29)21-20-24-19-18-23-9-4-5-12-26(23)33(24)28/h1-22H.
What are the key properties of 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine?
5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzo[g]phenanthren-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).