2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine

C43H27N3OS — CID 167182673

IUPAC2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3cc(-c4cccc5oc6ccccc6c45)c4ccccc4c3)nc(-c3cccc4c3sc3ccccc34)n2)=CCC1
InChIInChI=1S/C43H27N3OS/c1-2-12-26(13-3-1)41-44-42(46-43(45-41)34-20-10-19-32-30-16-7-9-23-38(30)48-40(32)34)28-24-27-14-4-5-15-29(27)35(25-28)31-18-11-22-37-39(31)33-17-6-8-21-36(33)47-37/h2,4-25H,1,3H2
InChIKeyPPFQSEZDTKCVAB-UHFFFAOYSA-N
MW633.78 g/mol
LogP12.03
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine (PubChem CID 167182673) has the molecular formula C43H27N3OS and a molecular weight of 633.78 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
PubChem CID167182673
Molecular FormulaC43H27N3OS
Molecular Weight633.78 g/mol
Exact Mass633.19
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
SMILESC1=CC(c2nc(-c3cc(-c4cccc5oc6ccccc6c45)c4ccccc4c3)nc(-c3cccc4c3sc3ccccc34)n2)=CCC1
InChIInChI=1S/C43H27N3OS/c1-2-12-26(13-3-1)41-44-42(46-43(45-41)34-20-10-19-32-30-16-7-9-23-38(30)48-40(32)34)28-24-27-14-4-5-15-29(27)35(25-28)31-18-11-22-37-39(31)33-17-6-8-21-36(33)47-37/h2,4-25H,1,3H2
InChIKeyPPFQSEZDTKCVAB-UHFFFAOYSA-N
XLogP12.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743049
2-dibenzothiophen-4-yl-4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 174259541
2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356877
2-dibenzothiophen-4-yl-4-[4-(6-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-6-phenanthren-3-yl-1,3,5-triazine
CID 166743508
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 167183007
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166741703
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 174259797
2-dibenzothiophen-4-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743482
2-cyclohexa-1,5-dien-1-yl-4-[4-(7-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167184344
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170301891
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylnaphthalen-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 139404337

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine (CID 167182673) is 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine is C1=CC(c2nc(-c3cc(-c4cccc5oc6ccccc6c45)c4ccccc4c3)nc(-c3cccc4c3sc3ccccc34)n2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine?
The InChIKey is PPFQSEZDTKCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3OS/c1-2-12-26(13-3-1)41-44-42(46-43(45-41)34-20-10-19-32-30-16-7-9-23-38(30)48-40(32)34)28-24-27-14-4-5-15-29(27)35(25-28)31-18-11-22-37-39(31)33-17-6-8-21-36(33)47-37/h2,4-25H,1,3H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine has a molecular weight of 633.78 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine is sourced from PubChem (CID 167182673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).