2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine

C57H33N5OS — CID 138519323

IUPAC2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3sc4c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7c6oc6ccc(-c8nccnc8-c8cccc9ccccc89)cc67)n5)cccc4c3c2)cc1
InChIInChI=1S/C57H33N5OS/c1-2-11-34(12-3-1)38-26-28-50-48(32-38)44-20-10-22-46(54(44)64-50)57-61-55(40-24-23-35-13-4-5-15-37(35)31-40)60-56(62-57)45-21-9-19-43-47-33-39(25-27-49(47)63-53(43)45)51-52(59-30-29-58-51)42-18-8-16-36-14-6-7-17-41(36)42/h1-33H
InChIKeyVCLLDAGYXMRMNZ-UHFFFAOYSA-N
MW835.99 g/mol
LogP15.24
Rot. Bonds6

About 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine

2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 138519323) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine
PubChem CID138519323
Molecular FormulaC57H33N5OS
Molecular Weight835.99 g/mol
Exact Mass835.24
IUPAC Name2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3sc4c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7c6oc6ccc(-c8nccnc8-c8cccc9ccccc89)cc67)n5)cccc4c3c2)cc1
InChIInChI=1S/C57H33N5OS/c1-2-11-34(12-3-1)38-26-28-50-48(32-38)44-20-10-22-46(54(44)64-50)57-61-55(40-24-23-35-13-4-5-15-37(35)31-40)60-56(62-57)45-21-9-19-43-47-33-39(25-27-49(47)63-53(43)45)51-52(59-30-29-58-51)42-18-8-16-36-14-6-7-17-41(36)42/h1-33H
InChIKeyVCLLDAGYXMRMNZ-UHFFFAOYSA-N
XLogP15.24
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 515.24
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-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine (CID 138519323) is 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine is c1ccc(-c2ccc3sc4c(-c5nc(-c6ccc7ccccc7c6)nc(-c6cccc7c6oc6ccc(-c8nccnc8-c8cccc9ccccc89)cc67)n5)cccc4c3c2)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is VCLLDAGYXMRMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-2-11-34(12-3-1)38-26-28-50-48(32-38)44-20-10-22-46(54(44)64-50)57-61-55(40-24-23-35-13-4-5-15-37(35)31-40)60-56(62-57)45-21-9-19-43-47-33-39(25-27-49(47)63-53(43)45)51-52(59-30-29-58-51)42-18-8-16-36-14-6-7-17-41(36)42/h1-33H.
What are the key properties of 2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine?
2-naphthalen-2-yl-4-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine has a molecular weight of 835.99 g/mol, XLogP of 15.24, 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-[8-(3-naphthalen-1-ylpyrazin-2-yl)dibenzofuran-4-yl]-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 138519323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).