3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C48H25N5O2S — CID 134361435

IUPAC3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5cnccc5c5c6ccccc6c6c7ccccc7sc6c54)n3)cccc12
InChIInChI=1S/C48H25N5O2S/c1-2-14-29-28(13-1)40-32-23-24-49-25-36(32)53(42(40)45-41(29)33-15-5-8-22-39(33)56-45)48-51-46(34-18-9-16-30-26-11-3-6-20-37(26)54-43(30)34)50-47(52-48)35-19-10-17-31-27-12-4-7-21-38(27)55-44(31)35/h1-25H
InChIKeyGDFGACOKJWAIFZ-UHFFFAOYSA-N
MW735.83 g/mol
LogP13.02
Rot. Bonds3

About 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361435) has the molecular formula C48H25N5O2S and a molecular weight of 735.83 g/mol. Its IUPAC name is 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361435
Molecular FormulaC48H25N5O2S
Molecular Weight735.83 g/mol
Exact Mass735.17
IUPAC Name3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5cnccc5c5c6ccccc6c6c7ccccc7sc6c54)n3)cccc12
InChIInChI=1S/C48H25N5O2S/c1-2-14-29-28(13-1)40-32-23-24-49-25-36(32)53(42(40)45-41(29)33-15-5-8-22-39(33)56-45)48-51-46(34-18-9-16-30-26-11-3-6-20-37(26)54-43(30)34)50-47(52-48)35-19-10-17-31-27-12-4-7-21-38(27)55-44(31)35/h1-25H
InChIKeyGDFGACOKJWAIFZ-UHFFFAOYSA-N
XLogP13.02
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361435) is 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc2c(c1)oc1c(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5cnccc5c5c6ccccc6c6c7ccccc7sc6c54)n3)cccc12.
What is the InChIKey of 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is GDFGACOKJWAIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N5O2S/c1-2-14-29-28(13-1)40-32-23-24-49-25-36(32)53(42(40)45-41(29)33-15-5-8-22-39(33)56-45)48-51-46(34-18-9-16-30-26-11-3-6-20-37(26)54-43(30)34)50-47(52-48)35-19-10-17-31-27-12-4-7-21-38(27)55-44(31)35/h1-25H.
What are the key properties of 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 735.83 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]-24-thia-3,6-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).