2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine

C53H31N5OS — CID 138519465

IUPAC2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine
SMILESc1ccc(-c2cccc3c2oc2cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6sc7cc(-c8ccccc8-c8cnccn8)ccc7c6c5)n4)ccc23)cc1
InChIInChI=1S/C53H31N5OS/c1-2-10-33(11-3-1)40-15-8-16-44-42-22-20-38(29-47(42)59-50(40)44)53-57-51(36-18-17-32-9-4-5-12-34(32)27-36)56-52(58-53)37-21-24-48-45(28-37)43-23-19-35(30-49(43)60-48)39-13-6-7-14-41(39)46-31-54-25-26-55-46/h1-31H
InChIKeyYXOSUXXKABIQFG-UHFFFAOYSA-N
MW785.93 g/mol
LogP14.08
Rot. Bonds6

About 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine

2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine (PubChem CID 138519465) has the molecular formula C53H31N5OS and a molecular weight of 785.93 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine
PubChem CID138519465
Molecular FormulaC53H31N5OS
Molecular Weight785.93 g/mol
Exact Mass785.22
IUPAC Name2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine
SMILESc1ccc(-c2cccc3c2oc2cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6sc7cc(-c8ccccc8-c8cnccn8)ccc7c6c5)n4)ccc23)cc1
InChIInChI=1S/C53H31N5OS/c1-2-10-33(11-3-1)40-15-8-16-44-42-22-20-38(29-47(42)59-50(40)44)53-57-51(36-18-17-32-9-4-5-12-34(32)27-36)56-52(58-53)37-21-24-48-45(28-37)43-23-19-35(30-49(43)60-48)39-13-6-7-14-41(39)46-31-54-25-26-55-46/h1-31H
InChIKeyYXOSUXXKABIQFG-UHFFFAOYSA-N
XLogP14.08
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.93
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine (CID 138519465) is 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine is c1ccc(-c2cccc3c2oc2cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6sc7cc(-c8ccccc8-c8cnccn8)ccc7c6c5)n4)ccc23)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine?
The InChIKey is YXOSUXXKABIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5OS/c1-2-10-33(11-3-1)40-15-8-16-44-42-22-20-38(29-47(42)59-50(40)44)53-57-51(36-18-17-32-9-4-5-12-34(32)27-36)56-52(58-53)37-21-24-48-45(28-37)43-23-19-35(30-49(43)60-48)39-13-6-7-14-41(39)46-31-54-25-26-55-46/h1-31H.
What are the key properties of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine?
2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine has a molecular weight of 785.93 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-3-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 138519465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).