2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine

C51H33N3O — CID 174259861

IUPAC2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3nc(-c4ccc5cc(-c6ccccc6)ccc5c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc3oc4ccccc4c23)C=C1
InChIInChI=1S/C51H33N3O/c1-3-11-32(12-4-1)35-20-21-37-28-39(24-22-36(37)27-35)49-52-50(40-25-26-43-38(29-40)23-19-34-15-7-8-16-42(34)43)54-51(53-49)41-30-45(33-13-5-2-6-14-33)48-44-17-9-10-18-46(44)55-47(48)31-41/h1-13,15-31,33H,14H2
InChIKeyCQJXVZGTYOEJJL-UHFFFAOYSA-N
MW703.85 g/mol
LogP13.50
Rot. Bonds5

About 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine

2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 174259861) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
PubChem CID174259861
Molecular FormulaC51H33N3O
Molecular Weight703.85 g/mol
Exact Mass703.26
IUPAC Name2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3nc(-c4ccc5cc(-c6ccccc6)ccc5c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc3oc4ccccc4c23)C=C1
InChIInChI=1S/C51H33N3O/c1-3-11-32(12-4-1)35-20-21-37-28-39(24-22-36(37)27-35)49-52-50(40-25-26-43-38(29-40)23-19-34-15-7-8-16-42(34)43)54-51(53-49)41-30-45(33-13-5-2-6-14-33)48-44-17-9-10-18-46(44)55-47(48)31-41/h1-13,15-31,33H,14H2
InChIKeyCQJXVZGTYOEJJL-UHFFFAOYSA-N
XLogP13.50
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174316379
2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine
CID 170145553
2-chrysen-2-yl-4-(1-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 174259613
9-[2-cyclohexa-2,4-dien-1-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-6-phenylphenyl]-1,3,6,8-tetraphenylcarbazole
CID 165020345
2-dibenzofuran-3-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 139571676
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 167402174
2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
CID 135234015
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545443
2-(4-naphthalen-2-ylphenyl)-4-(1-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 174259770
2-dibenzofuran-3-yl-4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine
CID 154934269
2-(8-naphthalen-2-yldibenzofuran-2-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 176616795
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177119872

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 174259861) is 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is C1=CCC(c2cc(-c3nc(-c4ccc5cc(-c6ccccc6)ccc5c4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)cc3oc4ccccc4c23)C=C1.
What is the InChIKey of 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is CQJXVZGTYOEJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-3-11-32(12-4-1)35-20-21-37-28-39(24-22-36(37)27-35)49-52-50(40-25-26-43-38(29-40)23-19-34-15-7-8-16-42(34)43)54-51(53-49)41-30-45(33-13-5-2-6-14-33)48-44-17-9-10-18-46(44)55-47(48)31-41/h1-13,15-31,33H,14H2.
What are the key properties of 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine?
2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 703.85 g/mol, XLogP of 13.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 174259861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).