4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine

C39H29N3OS — CID 146431221

IUPAC4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2N=C(C3=CCCc4c3sc3ccccc43)NC(c3ccccc3)=N2)=CC(c2cccc3c2oc2ccccc23)C1
InChIInChI=1S/C39H29N3OS/c1-2-11-24(12-3-1)37-40-38(42-39(41-37)32-20-10-19-31-29-16-5-7-22-34(29)44-36(31)32)26-14-8-13-25(23-26)27-17-9-18-30-28-15-4-6-21-33(28)43-35(27)30/h1-9,11-12,14-18,20-23,25,38H,10,13,19H2,(H,40,41,42)
InChIKeyGTQLOBJJFAZIBG-UHFFFAOYSA-N
MW587.75 g/mol
LogP9.57
Rot. Bonds4

About 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine

4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 146431221) has the molecular formula C39H29N3OS and a molecular weight of 587.75 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID146431221
Molecular FormulaC39H29N3OS
Molecular Weight587.75 g/mol
Exact Mass587.20
IUPAC Name4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2N=C(C3=CCCc4c3sc3ccccc43)NC(c3ccccc3)=N2)=CC(c2cccc3c2oc2ccccc23)C1
InChIInChI=1S/C39H29N3OS/c1-2-11-24(12-3-1)37-40-38(42-39(41-37)32-20-10-19-31-29-16-5-7-22-34(29)44-36(31)32)26-14-8-13-25(23-26)27-17-9-18-30-28-15-4-6-21-33(28)43-35(27)30/h1-9,11-12,14-18,20-23,25,38H,10,13,19H2,(H,40,41,42)
InChIKeyGTQLOBJJFAZIBG-UHFFFAOYSA-N
XLogP9.57
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

4-dibenzofuran-4-yl-2-(9-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170187141
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
4-(3-methylcyclohexa-2,4-dien-1-yl)dibenzofuran
CID 142397321
4-[3-[6-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-3,4-dihydrodibenzofuran-4-yl]-5-phenylphenyl]-2-dibenzofuran-4-yl-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146431226
4-dibenzofuran-4-yl-2-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170293724
4-[3-dibenzofuran-4-yl-5-(1,2-dihydrodibenzofuran-4-yl)phenyl]-6-(3-dibenzofuran-4-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
CID 130374561
N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
CID 167397095
4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170248098
4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167419816
4-[6-(1,2-dihydronaphtho[2,1-b][1]benzofuran-9-yl)dibenzofuran-4-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146812916
2-dibenzothiophen-3-yl-6-phenyl-4-(6-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 146407770
2-[6-(2-dibenzofuran-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146513508

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 146431221) is 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is C1=CC(C2N=C(C3=CCCc4c3sc3ccccc43)NC(c3ccccc3)=N2)=CC(c2cccc3c2oc2ccccc23)C1.
What is the InChIKey of 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is GTQLOBJJFAZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3OS/c1-2-11-24(12-3-1)37-40-38(42-39(41-37)32-20-10-19-31-29-16-5-7-22-34(29)44-36(31)32)26-14-8-13-25(23-26)27-17-9-18-30-28-15-4-6-21-33(28)43-35(27)30/h1-9,11-12,14-18,20-23,25,38H,10,13,19H2,(H,40,41,42).
What are the key properties of 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 587.75 g/mol, XLogP of 9.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 146431221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).