2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine

C45H31N3OS — CID 142615272

IUPAC2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
SMILESC1=CCCC(c2cccc(-c3nc(-c4ccc5c(c4)oc4ccc(C6C=CC=CC6)cc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)=C1
InChIInChI=1S/C45H31N3OS/c1-3-10-28(11-4-1)30-14-9-15-32(24-30)43-46-44(48-45(47-43)34-19-22-37-36-16-7-8-17-41(36)50-42(37)27-34)33-18-21-35-38-25-31(29-12-5-2-6-13-29)20-23-39(38)49-40(35)26-33/h1-3,5-10,12,14-27,29H,4,11,13H2
InChIKeyYKSHXWMEPDQPDH-UHFFFAOYSA-N
MW661.83 g/mol
LogP12.47
Rot. Bonds5

About 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine

2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine (PubChem CID 142615272) has the molecular formula C45H31N3OS and a molecular weight of 661.83 g/mol. Its IUPAC name is 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
PubChem CID142615272
Molecular FormulaC45H31N3OS
Molecular Weight661.83 g/mol
Exact Mass661.22
IUPAC Name2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
SMILESC1=CCCC(c2cccc(-c3nc(-c4ccc5c(c4)oc4ccc(C6C=CC=CC6)cc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)=C1
InChIInChI=1S/C45H31N3OS/c1-3-10-28(11-4-1)30-14-9-15-32(24-30)43-46-44(48-45(47-43)34-19-22-37-36-16-7-8-17-41(36)50-42(37)27-34)33-18-21-35-38-25-31(29-12-5-2-6-13-29)20-23-39(38)49-40(35)26-33/h1-3,5-10,12,14-27,29H,4,11,13H2
InChIKeyYKSHXWMEPDQPDH-UHFFFAOYSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340
2-[8-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597450
2-(3-cyclohexa-1,3-dien-1-yl-5-dibenzothiophen-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430347
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 167201100
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-dibenzofuran-2-yl-4-phenyl-6-[7-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624493
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 171414774
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146640504

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine?
The IUPAC name of 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine (CID 142615272) is 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine.
What is the SMILES notation for 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine?
The canonical SMILES for 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine is C1=CCCC(c2cccc(-c3nc(-c4ccc5c(c4)oc4ccc(C6C=CC=CC6)cc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)=C1.
What is the InChIKey of 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine?
The InChIKey is YKSHXWMEPDQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS/c1-3-10-28(11-4-1)30-14-9-15-32(24-30)43-46-44(48-45(47-43)34-19-22-37-36-16-7-8-17-41(36)50-42(37)27-34)33-18-21-35-38-25-31(29-12-5-2-6-13-29)20-23-39(38)49-40(35)26-33/h1-3,5-10,12,14-27,29H,4,11,13H2.
What are the key properties of 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine?
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine has a molecular weight of 661.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine is sourced from PubChem (CID 142615272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).