2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine

C47H31N3O2 — CID 167007383

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3cccc4oc5cccc(-c6cccc7oc8ccccc8c67)c5c34)nc(C3C=Cc4ccc5ccccc5c4C3)n2)=C1
InChIInChI=1S/C47H31N3O2/c1-2-12-30(13-3-1)45-48-46(31-26-25-29-24-23-28-11-4-5-14-32(28)37(29)27-31)50-47(49-45)36-18-10-22-41-44(36)43-34(17-9-21-40(43)52-41)33-16-8-20-39-42(33)35-15-6-7-19-38(35)51-39/h1-2,4-12,14-26,31H,3,13,27H2
InChIKeyPCNHTTDDALAYHR-UHFFFAOYSA-N
MW669.78 g/mol
LogP12.24
Rot. Bonds4

About 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine (PubChem CID 167007383) has the molecular formula C47H31N3O2 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine
PubChem CID167007383
Molecular FormulaC47H31N3O2
Molecular Weight669.78 g/mol
Exact Mass669.24
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3cccc4oc5cccc(-c6cccc7oc8ccccc8c67)c5c34)nc(C3C=Cc4ccc5ccccc5c4C3)n2)=C1
InChIInChI=1S/C47H31N3O2/c1-2-12-30(13-3-1)45-48-46(31-26-25-29-24-23-28-11-4-5-14-32(28)37(29)27-31)50-47(49-45)36-18-10-22-41-44(36)43-34(17-9-21-40(43)52-41)33-16-8-20-39-42(33)35-15-6-7-19-38(35)51-39/h1-2,4-12,14-26,31H,3,13,27H2
InChIKeyPCNHTTDDALAYHR-UHFFFAOYSA-N
XLogP12.24
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 167182994
2-dibenzofuran-1-yl-4-phenyl-6-(9-phenyl-3,4-dihydrophenanthren-3-yl)-1,3,5-triazine
CID 174316211
2-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167007246
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-(1,2-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 170123189
2-[4-(7-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-4-(1,2-dihydronaphthalen-2-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 170013631
2-(1,2-dihydronaphthalen-2-yl)-4-(9-naphtho[1,2-b][1]benzofuran-6-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170009870
2-(1,2-dihydronaphthalen-2-yl)-4-(8-naphtho[1,2-b][1]benzofuran-7-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167007887
2-[7-[8-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167007621
2-dibenzofuran-1-yl-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 163770145
2-(3-dibenzofuran-1-yldibenzofuran-1-yl)-4-(1,2-dihydronaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170009033
2-(3-dibenzofuran-1-ylphenyl)-4-(1,2-dihydronaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 167008024
2-(7-dibenzofuran-1-yl-1,2-dihydronaphthalen-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167182670

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine (CID 167007383) is 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine is C1=CCCC(c2nc(-c3cccc4oc5cccc(-c6cccc7oc8ccccc8c67)c5c34)nc(C3C=Cc4ccc5ccccc5c4C3)n2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine?
The InChIKey is PCNHTTDDALAYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O2/c1-2-12-30(13-3-1)45-48-46(31-26-25-29-24-23-28-11-4-5-14-32(28)37(29)27-31)50-47(49-45)36-18-10-22-41-44(36)43-34(17-9-21-40(43)52-41)33-16-8-20-39-42(33)35-15-6-7-19-38(35)51-39/h1-2,4-12,14-26,31H,3,13,27H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine?
2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine has a molecular weight of 669.78 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(9-dibenzofuran-1-yldibenzofuran-1-yl)-6-(3,4-dihydrophenanthren-3-yl)-1,3,5-triazine is sourced from PubChem (CID 167007383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).