4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline

C42H30N4O — CID 142353374

IUPAC4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline
SMILESC1=CCC(c2nc(C3=c4c(oc5c(-c6ccc(-c7cncc8ccccc78)cc6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C42H30N4O/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-19-10-20-37-38(35)34-18-9-17-33(39(34)47-37)27-21-23-28(24-22-27)36-26-43-25-31-15-7-8-16-32(31)36/h1-9,11-13,15-18,20-26,30H,10,14,19H2
InChIKeyFBXBFXWAAAXOIW-UHFFFAOYSA-N
MW606.73 g/mol
LogP8.54
Rot. Bonds5

About 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline

4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline (PubChem CID 142353374) has the molecular formula C42H30N4O and a molecular weight of 606.73 g/mol. Its IUPAC name is 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline
PubChem CID142353374
Molecular FormulaC42H30N4O
Molecular Weight606.73 g/mol
Exact Mass606.24
IUPAC Name4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline
SMILESC1=CCC(c2nc(C3=c4c(oc5c(-c6ccc(-c7cncc8ccccc78)cc6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C42H30N4O/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-19-10-20-37-38(35)34-18-9-17-33(39(34)47-37)27-21-23-28(24-22-27)36-26-43-25-31-15-7-8-16-32(31)36/h1-9,11-13,15-18,20-26,30H,10,14,19H2
InChIKeyFBXBFXWAAAXOIW-UHFFFAOYSA-N
XLogP8.54
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-cyclohexa-2,4-dien-1-yl-4-[5-(6-naphthalen-2-yldibenzofuran-1-yl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170424184
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166742903
5-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzothiophen-4-yl]cyclohexa-1,3-dien-1-yl]quinoline
CID 142353396
2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)cyclohexa-1,3-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167113591
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[5-[6-(8-phenyldibenzothiophen-3-yl)dibenzofuran-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
CID 166744488
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
10-[3-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9,9-dimethyl-2,7-diphenylacridine
CID 146581785
9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
CID 163811390

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline (CID 142353374) is 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline is C1=CCC(c2nc(C3=c4c(oc5c(-c6ccc(-c7cncc8ccccc78)cc6)cccc45)=CCC3)nc(-c3ccccc3)n2)C=C1.
What is the InChIKey of 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline?
The InChIKey is FBXBFXWAAAXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O/c1-3-11-29(12-4-1)40-44-41(30-13-5-2-6-14-30)46-42(45-40)35-19-10-20-37-38(35)34-18-9-17-33(39(34)47-37)27-21-23-28(24-22-27)36-26-43-25-31-15-7-8-16-32(31)36/h1-9,11-13,15-18,20-26,30H,10,14,19H2.
What are the key properties of 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline?
4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline has a molecular weight of 606.73 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7,8-dihydrodibenzofuran-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 142353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).