2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

C47H31N3O — CID 166742903

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6ccccc56)c5oc6ccccc6c45)c4ccccc34)n2)C=C1
InChIInChI=1S/C47H31N3O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)40-29-26-37(35-21-9-10-22-36(35)40)38-27-28-39(34-24-13-19-30-14-7-8-20-33(30)34)44-43(38)41-23-11-12-25-42(41)51-44/h1-17,19-29,32H,18H2
InChIKeyCNCHSHPHGNVERK-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.35
Rot. Bonds5

About 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 166742903) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID166742903
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6ccccc56)c5oc6ccccc6c45)c4ccccc34)n2)C=C1
InChIInChI=1S/C47H31N3O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)40-29-26-37(35-21-9-10-22-36(35)40)38-27-28-39(34-24-13-19-30-14-7-8-20-33(30)34)44-43(38)41-23-11-12-25-42(41)51-44/h1-17,19-29,32H,18H2
InChIKeyCNCHSHPHGNVERK-UHFFFAOYSA-N
XLogP12.35
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-(4-naphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166742174
4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-1-naphthalen-1-yldibenzofuran
CID 155028273
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-dibenzofuran-4-yl-4-[4-(6-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166743398
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
2-[4-(9H-fluoren-1-yl)dibenzofuran-1-yl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 176616813
2-dibenzofuran-1-yl-4-(4-phenylcyclohexa-2,4-dien-1-yl)-6-[4-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167007919
9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
CID 163811390
2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 167030413

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (CID 166742903) is 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is C1=CCC(c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6ccccc56)c5oc6ccccc6c45)c4ccccc34)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is CNCHSHPHGNVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)40-29-26-37(35-21-9-10-22-36(35)40)38-27-28-39(34-24-13-19-30-14-7-8-20-33(30)34)44-43(38)41-23-11-12-25-42(41)51-44/h1-17,19-29,32H,18H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 653.79 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166742903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).