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

C45H31N3O2S — CID 146542416

IUPAC2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3cccc4c3oc3cc(-c5cccc6oc7ccccc7c56)ccc34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-21-23-32-31-12-5-7-19-39(31)51-40(32)25-28)48-45(47-43)35-16-8-15-33-30-22-20-27(24-38(30)50-42(33)35)29-14-9-18-37-41(29)34-13-4-6-17-36(34)49-37/h1-25,43-48H
InChIKeyMKBVEMHFGPIBII-UHFFFAOYSA-N
MW677.83 g/mol
LogP11.70
Rot. Bonds4

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

2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane (PubChem CID 146542416) has the molecular formula C45H31N3O2S and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
PubChem CID146542416
Molecular FormulaC45H31N3O2S
Molecular Weight677.83 g/mol
Exact Mass677.21
IUPAC Name2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3cccc4c3oc3cc(-c5cccc6oc7ccccc7c56)ccc34)N2)cc1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-21-23-32-31-12-5-7-19-39(31)51-40(32)25-28)48-45(47-43)35-16-8-15-33-30-22-20-27(24-38(30)50-42(33)35)29-14-9-18-37-41(29)34-13-4-6-17-36(34)49-37/h1-25,43-48H
InChIKeyMKBVEMHFGPIBII-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-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542016
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-(7-dibenzofuran-4-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597125
2-dibenzofuran-3-yl-4-(6-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541695
2-dibenzofuran-3-yl-4-(8-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541826

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane (CID 146542416) is 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3cccc4c3oc3cc(-c5cccc6oc7ccccc7c56)ccc34)N2)cc1.
What is the InChIKey of 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The InChIKey is MKBVEMHFGPIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-21-23-32-31-12-5-7-19-39(31)51-40(32)25-28)48-45(47-43)35-16-8-15-33-30-22-20-27(24-38(30)50-42(33)35)29-14-9-18-37-41(29)34-13-4-6-17-36(34)49-37/h1-25,43-48H.
What are the key properties of 2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-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-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).