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

C41H33N3 — CID 174246609

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2NC(c3ccccc3)=NC(c3ccc4cc(-c5ccccc5-c5cccc6ccccc56)ccc4c3)N2)=CCC1
InChIInChI=1S/C41H33N3/c1-3-13-29(14-4-1)39-42-40(30-15-5-2-6-16-30)44-41(43-39)34-25-23-31-26-33(24-22-32(31)27-34)36-19-9-10-20-37(36)38-21-11-17-28-12-7-8-18-35(28)38/h1,3-5,7-27,40-41,44H,2,6H2,(H,42,43)
InChIKeyDXLGTZRZOQLXTF-UHFFFAOYSA-N
MW567.74 g/mol
LogP9.57
Rot. Bonds5

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

2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 174246609) has the molecular formula C41H33N3 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID174246609
Molecular FormulaC41H33N3
Molecular Weight567.74 g/mol
Exact Mass567.27
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC(C2NC(c3ccccc3)=NC(c3ccc4cc(-c5ccccc5-c5cccc6ccccc56)ccc4c3)N2)=CCC1
InChIInChI=1S/C41H33N3/c1-3-13-29(14-4-1)39-42-40(30-15-5-2-6-16-30)44-41(43-39)34-25-23-31-26-33(24-22-32(31)27-34)36-19-9-10-20-37(36)38-21-11-17-28-12-7-8-18-35(28)38/h1,3-5,7-27,40-41,44H,2,6H2,(H,42,43)
InChIKeyDXLGTZRZOQLXTF-UHFFFAOYSA-N
XLogP9.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(8-naphthalen-1-yldibenzofuran-1-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134198760
2-(2,4-dinaphthalen-1-ylphenyl)-6-phenyl-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 145377633
10-[6-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-g]quinoline
CID 166800216
8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
CID 131995537
2-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167038129
6-naphthalen-1-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 155382782
4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 145415056
6-[4-(4-chloronaphthalen-1-yl)naphthalen-1-yl]-4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166801479
2-cyclohexa-1,5-dien-1-yl-4-(6-naphtho[2,1-b][1]benzofuran-10-yldibenzothiophen-4-yl)-6-phenyl-1,2-dihydro-1,3,5-triazine
CID 146951205
2-[4-(6-naphtho[2,3-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163865537
11-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
5-[5-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 166750479

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 174246609) is 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CC(C2NC(c3ccccc3)=NC(c3ccc4cc(-c5ccccc5-c5cccc6ccccc56)ccc4c3)N2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is DXLGTZRZOQLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3/c1-3-13-29(14-4-1)39-42-40(30-15-5-2-6-16-30)44-41(43-39)34-25-23-31-26-33(24-22-32(31)27-34)36-19-9-10-20-37(36)38-21-11-17-28-12-7-8-18-35(28)38/h1,3-5,7-27,40-41,44H,2,6H2,(H,42,43).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 567.74 g/mol, XLogP of 9.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 174246609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).