2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C47H29N3O2 — CID 170245066

IUPAC2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)c5c(c4)oc4ccccc45)ccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-12-28(13-3-1)45-48-46(38-24-30-14-4-5-15-32(30)33-16-6-7-17-34(33)38)50-47(49-45)39-25-31(27-43-44(39)37-19-9-11-21-41(37)52-43)29-22-23-36-35-18-8-10-20-40(35)51-42(36)26-29/h1-27,35,40H
InChIKeyQZTQXHHIAAKEGA-UHFFFAOYSA-N
MW667.77 g/mol
LogP11.72
Rot. Bonds4

About 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 170245066) has the molecular formula C47H29N3O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID170245066
Molecular FormulaC47H29N3O2
Molecular Weight667.77 g/mol
Exact Mass667.23
IUPAC Name2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESC1=CC2Oc3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)c5c(c4)oc4ccccc45)ccc3C2C=C1
InChIInChI=1S/C47H29N3O2/c1-2-12-28(13-3-1)45-48-46(38-24-30-14-4-5-15-32(30)33-16-6-7-17-34(33)38)50-47(49-45)39-25-31(27-43-44(39)37-19-9-11-21-41(37)52-43)29-22-23-36-35-18-8-10-20-40(35)51-42(36)26-29/h1-27,35,40H
InChIKeyQZTQXHHIAAKEGA-UHFFFAOYSA-N
XLogP11.72
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 511.72
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

2-[9-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 170245080
2,4-di(phenanthren-9-yl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166742560
2-phenanthren-9-yl-4-phenyl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170301807
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
2-phenyl-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 162450867
2,4-diphenyl-6-[3-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 148977873
2-naphthalen-2-yl-4-(3-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 158931089
2-[3-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(3,5-diphenylphenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 158453576
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-bis(4-phenylphenyl)aniline
CID 154938698
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170301858
2-phenanthren-9-yl-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798054
2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine;2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine;2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165091111

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 170245066) is 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is C1=CC2Oc3cc(-c4cc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)c5c(c4)oc4ccccc45)ccc3C2C=C1.
What is the InChIKey of 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is QZTQXHHIAAKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O2/c1-2-12-28(13-3-1)45-48-46(38-24-30-14-4-5-15-32(30)33-16-6-7-17-34(33)38)50-47(49-45)39-25-31(27-43-44(39)37-19-9-11-21-41(37)52-43)29-22-23-36-35-18-8-10-20-40(35)51-42(36)26-29/h1-27,35,40H.
What are the key properties of 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 667.77 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170245066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).