3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline

C36H22N4O — CID 174301549

IUPAC3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6cn5)n4)c23)cc1
InChIInChI=1S/C36H22N4O/c1-3-10-23(11-4-1)26-18-19-28-32(21-26)41-31-17-9-16-29(33(28)31)35-38-34(24-12-5-2-6-13-24)39-36(40-35)30-20-25-14-7-8-15-27(25)22-37-30/h1-22H
InChIKeyFOOCYVJXNZMLLP-UHFFFAOYSA-N
MW526.60 g/mol
LogP8.99
Rot. Bonds4

About 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline

3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 174301549) has the molecular formula C36H22N4O and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline
PubChem CID174301549
Molecular FormulaC36H22N4O
Molecular Weight526.60 g/mol
Exact Mass526.18
IUPAC Name3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6cn5)n4)c23)cc1
InChIInChI=1S/C36H22N4O/c1-3-10-23(11-4-1)26-18-19-28-32(21-26)41-31-17-9-16-29(33(28)31)35-38-34(24-12-5-2-6-13-24)39-36(40-35)30-20-25-14-7-8-15-27(25)22-37-30/h1-22H
InChIKeyFOOCYVJXNZMLLP-UHFFFAOYSA-N
XLogP8.99
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164797247
2-(7-naphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 166743599
7-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-phenylisoquinoline
CID 174302135
2-dibenzofuran-1-yl-4-[3-(4-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163687766
2-dibenzofuran-1-yl-4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163779888
2-phenyl-4-(7-phenyldibenzofuran-1-yl)-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174314692
2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 166742881
2-naphthalen-2-yl-4-(7-phenanthren-3-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741117
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798189
2-phenyl-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797315
2-(9-phenyldibenzofuran-3-yl)-4-(6-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164797611
2-naphthalen-2-yl-4-phenyl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 177273064

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline (CID 174301549) is 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline is c1ccc(-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6cn5)n4)c23)cc1.
What is the InChIKey of 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is FOOCYVJXNZMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O/c1-3-10-23(11-4-1)26-18-19-28-32(21-26)41-31-17-9-16-29(33(28)31)35-38-34(24-12-5-2-6-13-24)39-36(40-35)30-20-25-14-7-8-15-27(25)22-37-30/h1-22H.
What are the key properties of 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline?
3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 526.60 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 174301549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).