2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane

C45H31N3OS2 — CID 146542016

IUPAC2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3cccc(-c5cccc6c5oc5ccccc56)c34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(27-20-22-31-30-13-5-7-18-37(30)50-39(31)24-27)48-45(47-43)28-21-23-35-40(25-28)51-38-19-9-14-32(41(35)38)34-16-8-15-33-29-12-4-6-17-36(29)49-42(33)34/h1-25,43-48H
InChIKeyNRJPIEXHMHYIIQ-UHFFFAOYSA-N
MW693.90 g/mol
LogP12.17
Rot. Bonds4

About 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane

2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane (PubChem CID 146542016) has the molecular formula C45H31N3OS2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
PubChem CID146542016
Molecular FormulaC45H31N3OS2
Molecular Weight693.90 g/mol
Exact Mass693.19
IUPAC Name2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3cccc(-c5cccc6c5oc5ccccc56)c34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(27-20-22-31-30-13-5-7-18-37(30)50-39(31)24-27)48-45(47-43)28-21-23-35-40(25-28)51-38-19-9-14-32(41(35)38)34-16-8-15-33-29-12-4-6-17-36(29)49-42(33)34/h1-25,43-48H
InChIKeyNRJPIEXHMHYIIQ-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-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-dibenzofuran-2-yl-4-(9-dibenzofuran-4-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541813
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
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-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzofuran-4-yl-4-(6-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541694
2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
CID 146542425
2-dibenzofuran-1-yl-4-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541780

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane (CID 146542016) is 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3cccc(-c5cccc6c5oc5ccccc56)c34)N2)cc1.
What is the InChIKey of 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
The InChIKey is NRJPIEXHMHYIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS2/c1-2-10-26(11-3-1)43-46-44(27-20-22-31-30-13-5-7-18-37(30)50-39(31)24-27)48-45(47-43)28-21-23-35-40(25-28)51-38-19-9-14-32(41(35)38)34-16-8-15-33-29-12-4-6-17-36(29)49-42(33)34/h1-25,43-48H.
What are the key properties of 2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane?
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-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-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146542016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).