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

C45H31N3O2S — CID 146541811

IUPAC2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3ccc(-c5cccc6c5oc5ccccc56)cc34)NC(c3cccc4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-16-34-32-13-5-7-19-40(32)51-42(34)35)28-20-22-31-36-24-27(21-23-38(36)49-39(31)25-28)29-14-8-15-33-30-12-4-6-18-37(30)50-41(29)33/h1-25,43-48H
InChIKeySTZREBXHAWMCCG-UHFFFAOYSA-N
MW677.83 g/mol
LogP11.70
Rot. Bonds4

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

2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane (PubChem CID 146541811) has the molecular formula C45H31N3O2S and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
PubChem CID146541811
Molecular FormulaC45H31N3O2S
Molecular Weight677.83 g/mol
Exact Mass677.21
IUPAC Name2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3ccc(-c5cccc6c5oc5ccccc56)cc34)NC(c3cccc4c3sc3ccccc34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-16-34-32-13-5-7-19-40(32)51-42(34)35)28-20-22-31-36-24-27(21-23-38(36)49-39(31)25-28)29-14-8-15-33-30-12-4-6-18-37(30)50-41(29)33/h1-25,43-48H
InChIKeySTZREBXHAWMCCG-UHFFFAOYSA-N
XLogP11.70
TPSA62.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
2-(8-dibenzofuran-2-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541786
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-dibenzofuran-3-yl-4-(6-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541695
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
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
2-(7-dibenzofuran-4-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597125
2-dibenzofuran-3-yl-4-(8-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541826
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389

Frequently Asked Questions

What is the IUPAC name of 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane (CID 146541811) is 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)oc3ccc(-c5cccc6c5oc5ccccc56)cc34)NC(c3cccc4c3sc3ccccc34)N2)cc1.
What is the InChIKey of 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane?
The InChIKey is STZREBXHAWMCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-16-34-32-13-5-7-19-40(32)51-42(34)35)28-20-22-31-36-24-27(21-23-38(36)49-39(31)25-28)29-14-8-15-33-30-12-4-6-18-37(30)50-41(29)33/h1-25,43-48H.
What are the key properties of 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane?
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane has a molecular weight of 677.83 g/mol, XLogP of 11.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146541811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).