2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine

C41H26N4OS — CID 130232918

IUPAC2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccn4)nc(-c4cccc5c4sc4ccccc45)n3)cc3oc4ccccc4c3c21
InChIInChI=1S/C41H26N4OS/c1-41(2)29-17-6-3-13-25(29)34-28(22-32-35(36(34)41)26-14-4-7-19-31(26)46-32)39-43-38(44-40(45-39)30-18-9-10-21-42-30)27-16-11-15-24-23-12-5-8-20-33(23)47-37(24)27/h3-22H,1-2H3
InChIKeyYDUZAFHSNISALZ-UHFFFAOYSA-N
MW622.75 g/mol
LogP10.84
Rot. Bonds3

About 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 130232918) has the molecular formula C41H26N4OS and a molecular weight of 622.75 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine
PubChem CID130232918
Molecular FormulaC41H26N4OS
Molecular Weight622.75 g/mol
Exact Mass622.18
IUPAC Name2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccccn4)nc(-c4cccc5c4sc4ccccc45)n3)cc3oc4ccccc4c3c21
InChIInChI=1S/C41H26N4OS/c1-41(2)29-17-6-3-13-25(29)34-28(22-32-35(36(34)41)26-14-4-7-19-31(26)46-32)39-43-38(44-40(45-39)30-18-9-10-21-42-30)27-16-11-15-24-23-12-5-8-20-33(23)47-37(24)27/h3-22H,1-2H3
InChIKeyYDUZAFHSNISALZ-UHFFFAOYSA-N
XLogP10.84
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine (CID 130232918) is 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccccn4)nc(-c4cccc5c4sc4ccccc45)n3)cc3oc4ccccc4c3c21.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine?
The InChIKey is YDUZAFHSNISALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4OS/c1-41(2)29-17-6-3-13-25(29)34-28(22-32-35(36(34)41)26-14-4-7-19-31(26)46-32)39-43-38(44-40(45-39)30-18-9-10-21-42-30)27-16-11-15-24-23-12-5-8-20-33(23)47-37(24)27/h3-22H,1-2H3.
What are the key properties of 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 622.75 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 130232918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).