6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline

C48H28N4O — CID 174288331

IUPAC6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3-c3cc4c5cnccc5ccc4c4ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1
InChIInChI=1S/C48H28N4O/c1-2-12-31(13-3-1)46-50-47(52-48(51-46)39-19-10-20-43-44(39)38-24-22-29-11-4-5-14-32(29)45(38)53-43)37-18-9-8-17-35(37)40-27-41-36(33-15-6-7-16-34(33)40)23-21-30-25-26-49-28-42(30)41/h1-28H
InChIKeyPOGCXZXWPXDMDD-UHFFFAOYSA-N
MW676.78 g/mol
LogP12.45
Rot. Bonds4

About 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline

6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline (PubChem CID 174288331) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline.

Molecular Properties

Compound Name6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline
PubChem CID174288331
Molecular FormulaC48H28N4O
Molecular Weight676.78 g/mol
Exact Mass676.23
IUPAC Name6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3-c3cc4c5cnccc5ccc4c4ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1
InChIInChI=1S/C48H28N4O/c1-2-12-31(13-3-1)46-50-47(52-48(51-46)39-19-10-20-43-44(39)38-24-22-29-11-4-5-14-32(29)45(38)53-43)37-18-9-8-17-35(37)40-27-41-36(33-15-6-7-16-34(33)40)23-21-30-25-26-49-28-42(30)41/h1-28H
InChIKeyPOGCXZXWPXDMDD-UHFFFAOYSA-N
XLogP12.45
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 512.45
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

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-naphtho[1,2-b][1]benzofuran-7-yl-[1]benzofuro[3,2-c]pyridine
CID 168785611
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
2-(6-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166740940
6-(4-naphtho[2,1-b][1]benzofuran-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline
CID 174288212
7-[4-[4-dibenzofuran-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[2,1-h]isoquinoline
CID 174296972
2-(5-phenanthren-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 174307223
2-(5-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 176818468
2-(8-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170926832
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[3,2-c]pyridine
CID 168785048
7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline
CID 174288450
6-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-g]isoquinoline
CID 166502386
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline?
The IUPAC name of 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline (CID 174288331) is 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline.
What is the SMILES notation for 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline?
The canonical SMILES for 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline is c1ccc(-c2nc(-c3ccccc3-c3cc4c5cnccc5ccc4c4ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1.
What is the InChIKey of 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline?
The InChIKey is POGCXZXWPXDMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c1-2-12-31(13-3-1)46-50-47(52-48(51-46)39-19-10-20-43-44(39)38-24-22-29-11-4-5-14-32(29)45(38)53-43)37-18-9-8-17-35(37)40-27-41-36(33-15-6-7-16-34(33)40)23-21-30-25-26-49-28-42(30)41/h1-28H.
What are the key properties of 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline?
6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline has a molecular weight of 676.78 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-naphtho[1,2-b][1]benzofuran-7-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174288331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).