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

C45H31N3OS2 — CID 146541996

IUPAC2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-37-41(34)33-13-4-6-17-36(33)49-37)28-20-22-31-35-24-27(21-23-39(35)50-40(31)25-28)29-14-8-15-32-30-12-5-7-19-38(30)51-42(29)32/h1-25,43-48H
InChIKeyQNFJXHDCRAXGAD-UHFFFAOYSA-N
MW693.90 g/mol
LogP12.17
Rot. Bonds4

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

2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (PubChem CID 146541996) has the molecular formula C45H31N3OS2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
PubChem CID146541996
Molecular FormulaC45H31N3OS2
Molecular Weight693.90 g/mol
Exact Mass693.19
IUPAC Name2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-37-41(34)33-13-4-6-17-36(33)49-37)28-20-22-31-35-24-27(21-23-39(35)50-40(31)25-28)29-14-8-15-32-30-12-5-7-19-38(30)51-42(29)32/h1-25,43-48H
InChIKeyQNFJXHDCRAXGAD-UHFFFAOYSA-N
XLogP12.17
TPSA49.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
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-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-dibenzofuran-1-yl-4-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541780
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
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-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane
CID 167044941

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (CID 146541996) is 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)NC(c3cccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The InChIKey is QNFJXHDCRAXGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)34-16-9-18-37-41(34)33-13-4-6-17-36(33)49-37)28-20-22-31-35-24-27(21-23-39(35)50-40(31)25-28)29-14-8-15-32-30-12-5-7-19-38(30)51-42(29)32/h1-25,43-48H.
What are the key properties of 2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane has a molecular weight of 693.90 g/mol, XLogP of 12.17, 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-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146541996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).