2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane

C45H31N3O2S — CID 146541752

IUPAC2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-38-41(34)33-13-4-6-17-36(33)49-38)28-21-23-37-35(24-28)30-22-20-27(25-39(30)50-37)29-14-8-15-32-31-12-5-7-19-40(31)51-42(29)32/h1-25,43-48H
InChIKeyIQGKKQXNIGOWIP-UHFFFAOYSA-N
MW677.83 g/mol
LogP11.70
Rot. Bonds4

About 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane

2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane (PubChem CID 146541752) has the molecular formula C45H31N3O2S and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
PubChem CID146541752
Molecular FormulaC45H31N3O2S
Molecular Weight677.83 g/mol
Exact Mass677.21
IUPAC Name2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-38-41(34)33-13-4-6-17-36(33)49-38)28-21-23-37-35(24-28)30-22-20-27(25-39(30)50-37)29-14-8-15-32-31-12-5-7-19-40(31)51-42(29)32/h1-25,43-48H
InChIKeyIQGKKQXNIGOWIP-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-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-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
2-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-dibenzofuran-1-yl-4-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541780
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
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane (CID 146541752) is 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4oc5cc(-c6cccc7c6sc6ccccc67)ccc5c4c3)NC(c3cccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane?
The InChIKey is IQGKKQXNIGOWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-38-41(34)33-13-4-6-17-36(33)49-38)28-21-23-37-35(24-28)30-22-20-27(25-39(30)50-37)29-14-8-15-32-31-12-5-7-19-40(31)51-42(29)32/h1-25,43-48H.
What are the key properties of 2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane?
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-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-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146541752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).