2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane

C46H33N3OS2 — CID 167044941

IUPAC2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane
SMILESCN1C(c2ccc3sc4ccccc4c3c2)NC(c2ccccc2)NC1c1cccc2c1oc1ccc(-c3cccc4c3sc3ccccc34)cc12
InChIInChI=1S/C46H33N3OS2/c1-49-45(29-22-24-41-37(26-29)32-14-6-7-19-39(32)51-41)47-44(27-11-3-2-4-12-27)48-46(49)35-18-10-16-33-36-25-28(21-23-38(36)50-42(33)35)30-15-9-17-34-31-13-5-8-20-40(31)52-43(30)34/h2-26,44-48H,1H3
InChIKeyCDRHONRFNCBJIS-UHFFFAOYSA-N
MW707.92 g/mol
LogP12.51
Rot. Bonds4

About 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane

2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane (PubChem CID 167044941) has the molecular formula C46H33N3OS2 and a molecular weight of 707.92 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane
PubChem CID167044941
Molecular FormulaC46H33N3OS2
Molecular Weight707.92 g/mol
Exact Mass707.21
IUPAC Name2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane
SMILESCN1C(c2ccc3sc4ccccc4c3c2)NC(c2ccccc2)NC1c1cccc2c1oc1ccc(-c3cccc4c3sc3ccccc34)cc12
InChIInChI=1S/C46H33N3OS2/c1-49-45(29-22-24-41-37(26-29)32-14-6-7-19-39(32)51-41)47-44(27-11-3-2-4-12-27)48-46(49)35-18-10-16-33-36-25-28(21-23-38(36)50-42(33)35)30-15-9-17-34-31-13-5-8-20-40(31)52-43(30)34/h2-26,44-48H,1H3
InChIKeyCDRHONRFNCBJIS-UHFFFAOYSA-N
XLogP12.51
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-(8-dibenzofuran-2-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541786
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433
4-dibenzofuran-1-yl-2-(6-dibenzofuran-2-yldibenzofuran-4-yl)-1-methyl-6-phenyl-1,3,5-triazinane
CID 146541713
2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
CID 146542425
20-dibenzothiophen-4-yl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348416

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane (CID 167044941) is 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane is CN1C(c2ccc3sc4ccccc4c3c2)NC(c2ccccc2)NC1c1cccc2c1oc1ccc(-c3cccc4c3sc3ccccc34)cc12.
What is the InChIKey of 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane?
The InChIKey is CDRHONRFNCBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3OS2/c1-49-45(29-22-24-41-37(26-29)32-14-6-7-19-39(32)51-41)47-44(27-11-3-2-4-12-27)48-46(49)35-18-10-16-33-36-25-28(21-23-38(36)50-42(33)35)30-15-9-17-34-31-13-5-8-20-40(31)52-43(30)34/h2-26,44-48H,1H3.
What are the key properties of 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane?
2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane has a molecular weight of 707.92 g/mol, XLogP of 12.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane is sourced from PubChem (CID 167044941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).