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

C44H28N4O — CID 166801809

IUPAC9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine
SMILESC1=C(c2ccc3c(ccc4ccccc43)c2)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3c2NC1
InChIInChI=1S/C44H28N4O/c1-2-11-29(12-3-1)42-46-43(33-20-17-27-9-4-5-13-30(27)25-33)48-44(47-42)37-15-8-16-38-39(37)40-41(49-38)36(23-24-45-40)32-21-22-35-31(26-32)19-18-28-10-6-7-14-34(28)35/h1-23,25-26,45H,24H2
InChIKeyQOEBYEQKZSUIKC-UHFFFAOYSA-N
MW628.74 g/mol
LogP10.94
Rot. Bonds4

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

9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine (PubChem CID 166801809) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine
PubChem CID166801809
Molecular FormulaC44H28N4O
Molecular Weight628.74 g/mol
Exact Mass628.23
IUPAC Name9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine
SMILESC1=C(c2ccc3c(ccc4ccccc43)c2)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3c2NC1
InChIInChI=1S/C44H28N4O/c1-2-11-29(12-3-1)42-46-43(33-20-17-27-9-4-5-13-30(27)25-33)48-44(47-42)37-15-8-16-38-39(37)40-41(49-38)36(23-24-45-40)32-21-22-35-31(26-32)19-18-28-10-6-7-14-34(28)35/h1-23,25-26,45H,24H2
InChIKeyQOEBYEQKZSUIKC-UHFFFAOYSA-N
XLogP10.94
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 510.94
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

2-(6-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166742466
2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 166742467
2-naphthalen-2-yl-4-phenanthren-2-yl-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741408
2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741117
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164972990
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412
2-dibenzofuran-1-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164747858
2,4-di(dibenzofuran-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 163874534
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine (CID 166801809) is 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine is C1=C(c2ccc3c(ccc4ccccc43)c2)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c3c2NC1.
What is the InChIKey of 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine?
The InChIKey is QOEBYEQKZSUIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c1-2-11-29(12-3-1)42-46-43(33-20-17-27-9-4-5-13-30(27)25-33)48-44(47-42)37-15-8-16-38-39(37)40-41(49-38)36(23-24-45-40)32-21-22-35-31(26-32)19-18-28-10-6-7-14-34(28)35/h1-23,25-26,45H,24H2.
What are the key properties of 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine?
9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine has a molecular weight of 628.74 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenanthren-2-yl-1,2-dihydro-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 166801809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).