2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine

C50H33N3O3 — CID 170222430

IUPAC2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine
SMILESCc1c(/C=C\C=C\c2ccc3oc4ccccc4c3c2-c2nc(C3=CC4C=CC=CC4C=C3)nc(-c3cccc4oc5ccccc5c34)n2)oc2ccccc12
InChIInChI=1S/C50H33N3O3/c1-30-35-16-5-9-21-40(35)54-39(30)20-8-4-14-32-27-28-44-47(37-18-7-11-23-42(37)56-44)45(32)50-52-48(34-26-25-31-13-2-3-15-33(31)29-34)51-49(53-50)38-19-12-24-43-46(38)36-17-6-10-22-41(36)55-43/h2-29,31,33H,1H3/b14-4+,20-8-
InChIKeyORXHJPMOIHBZCG-ZNYMXSAXSA-N
MW723.83 g/mol
LogP13.10
Rot. Bonds6

About 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine

2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 170222430) has the molecular formula C50H33N3O3 and a molecular weight of 723.83 g/mol. Its IUPAC name is 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine
PubChem CID170222430
Molecular FormulaC50H33N3O3
Molecular Weight723.83 g/mol
Exact Mass723.25
IUPAC Name2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine
SMILESCc1c(/C=C\C=C\c2ccc3oc4ccccc4c3c2-c2nc(C3=CC4C=CC=CC4C=C3)nc(-c3cccc4oc5ccccc5c34)n2)oc2ccccc12
InChIInChI=1S/C50H33N3O3/c1-30-35-16-5-9-21-40(35)54-39(30)20-8-4-14-32-27-28-44-47(37-18-7-11-23-42(37)56-44)45(32)50-52-48(34-26-25-31-13-2-3-15-33(31)29-34)51-49(53-50)38-19-12-24-43-46(38)36-17-6-10-22-41(36)55-43/h2-29,31,33H,1H3/b14-4+,20-8-
InChIKeyORXHJPMOIHBZCG-ZNYMXSAXSA-N
XLogP13.10
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4a,8a-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 170011218
2-(4a,8a-dihydronaphthalen-2-yl)-4-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 167007484
2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167007710
2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine
CID 170130692
2-(4a,10a-dihydrophenanthren-2-yl)-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 167182995
2-dibenzofuran-1-yl-4-dibenzofuran-2-yl-6-methyl-1,3,5-triazine
CID 118888311
2-dibenzofuran-1-yl-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 163770145
2-(4a,10a-dihydrophenanthren-3-yl)-4-(6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170133037
2-dibenzofuran-1-yl-4-(2-dibenzofuran-1-yldibenzofuran-1-yl)-6-(7-methyl-7,8-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 170130251
2-(4a,10a-dihydrophenanthren-3-yl)-4-phenyl-6-[6-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 167008140
2-(4a,10a-dihydrophenanthren-2-yl)-4-(8-naphtho[2,1-b][1]benzofuran-8-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170423618
2-dibenzofuran-1-yl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-yl-3-phenylphenyl)-1,3,5-triazine
CID 170129891

Frequently Asked Questions

What is the IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine?
The IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 170222430) is 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine is Cc1c(/C=C\C=C\c2ccc3oc4ccccc4c3c2-c2nc(C3=CC4C=CC=CC4C=C3)nc(-c3cccc4oc5ccccc5c34)n2)oc2ccccc12.
What is the InChIKey of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine?
The InChIKey is ORXHJPMOIHBZCG-ZNYMXSAXSA-N. The full InChI is InChI=1S/C50H33N3O3/c1-30-35-16-5-9-21-40(35)54-39(30)20-8-4-14-32-27-28-44-47(37-18-7-11-23-42(37)56-44)45(32)50-52-48(34-26-25-31-13-2-3-15-33(31)29-34)51-49(53-50)38-19-12-24-43-46(38)36-17-6-10-22-41(36)55-43/h2-29,31,33H,1H3/b14-4+,20-8-.
What are the key properties of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine?
2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 723.83 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzofuran-1-yl-6-[2-[(1E,3Z)-4-(3-methyl-1-benzofuran-2-yl)buta-1,3-dienyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 170222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).