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

C45H31N3O2 — CID 166744549

IUPAC2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC2Oc3ccc(C4CC(c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)=Cc5c4oc4ccccc54)cc3C2C=C1
InChIInChI=1S/C45H31N3O2/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)32-17-11-16-30(24-32)33-26-36(42-38(27-33)35-19-8-10-21-40(35)50-42)31-22-23-41-37(25-31)34-18-7-9-20-39(34)49-41/h1-25,27,34,36,39H,26H2
InChIKeySSHLEYJAAKOTNP-UHFFFAOYSA-N
MW645.76 g/mol
LogP10.67
Rot. Bonds5

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

2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166744549) has the molecular formula C45H31N3O2 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID166744549
Molecular FormulaC45H31N3O2
Molecular Weight645.76 g/mol
Exact Mass645.24
IUPAC Name2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC2Oc3ccc(C4CC(c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)=Cc5c4oc4ccccc54)cc3C2C=C1
InChIInChI=1S/C45H31N3O2/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)32-17-11-16-30(24-32)33-26-36(42-38(27-33)35-19-8-10-21-40(35)50-42)31-22-23-41-37(25-31)34-18-7-9-20-39(34)49-41/h1-25,27,34,36,39H,26H2
InChIKeySSHLEYJAAKOTNP-UHFFFAOYSA-N
XLogP10.67
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
9-[4-[9-(5a,9a-dihydrodibenzofuran-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 170113354
2-[3-(5a,9a-dihydrodibenzofuran-3-yl)dibenzofuran-1-yl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 170245066
1-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 71134747
2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138509772
N-[(1Z,3E)-4-[3-(5a,9a-dihydrodibenzofuran-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]buta-1,3-dienyl]methanimine
CID 163715029
2-dibenzofuran-4-yl-4-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170301918
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(3-phenyl-5a,9a-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170301858
2-(3,4-dihydrodibenzofuran-4-yl)-4-phenyl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 167007821
2-(5a,9a-dihydrodibenzofuran-4-yl)-4-(8-chlorodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 146541885
2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-4-(3-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167032790
2-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139442533

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 166744549) is 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is C1=CC2Oc3ccc(C4CC(c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)=Cc5c4oc4ccccc54)cc3C2C=C1.
What is the InChIKey of 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SSHLEYJAAKOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2/c1-3-12-28(13-4-1)43-46-44(29-14-5-2-6-15-29)48-45(47-43)32-17-11-16-30(24-32)33-26-36(42-38(27-33)35-19-8-10-21-40(35)50-42)31-22-23-41-37(25-31)34-18-7-9-20-39(34)49-41/h1-25,27,34,36,39H,26H2.
What are the key properties of 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 645.76 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5a,9a-dihydrodibenzofuran-2-yl)-3,4-dihydrodibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166744549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).