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

C39H29N3OS — CID 171597389

IUPAC2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccccc3)NC(c3ccc4c(c3)oc3ccc(-c5cccc6sc7ccccc7c56)cc34)N2)cc1
InChIInChI=1S/C39H29N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-32(31)43-33(29)23-27)28-15-9-17-35-36(28)30-14-7-8-16-34(30)44-35/h1-23,37-42H
InChIKeyLKFMXCVRIZZQNJ-UHFFFAOYSA-N
MW587.75 g/mol
LogP9.80
Rot. Bonds4

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

2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane (PubChem CID 171597389) has the molecular formula C39H29N3OS and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
PubChem CID171597389
Molecular FormulaC39H29N3OS
Molecular Weight587.75 g/mol
Exact Mass587.20
IUPAC Name2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccccc3)NC(c3ccc4c(c3)oc3ccc(-c5cccc6sc7ccccc7c56)cc34)N2)cc1
InChIInChI=1S/C39H29N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-32(31)43-33(29)23-27)28-15-9-17-35-36(28)30-14-7-8-16-34(30)44-35/h1-23,37-42H
InChIKeyLKFMXCVRIZZQNJ-UHFFFAOYSA-N
XLogP9.80
TPSA49.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
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-dibenzofuran-3-yl-4-(6-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541695
2-(7-dibenzofuran-4-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597125
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzofuran-3-yl-4-(8-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541826
2-dibenzofuran-2-yl-4-(9-dibenzofuran-4-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541813
2-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433

Frequently Asked Questions

What is the IUPAC name of 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane?
The IUPAC name of 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane (CID 171597389) is 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane.
What is the SMILES notation for 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane?
The canonical SMILES for 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccccc3)NC(c3ccc4c(c3)oc3ccc(-c5cccc6sc7ccccc7c56)cc34)N2)cc1.
What is the InChIKey of 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane?
The InChIKey is LKFMXCVRIZZQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3OS/c1-3-10-24(11-4-1)37-40-38(25-12-5-2-6-13-25)42-39(41-37)27-18-20-29-31-22-26(19-21-32(31)43-33(29)23-27)28-15-9-17-35-36(28)30-14-7-8-16-34(30)44-35/h1-23,37-42H.
What are the key properties of 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane?
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane has a molecular weight of 587.75 g/mol, XLogP of 9.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane is sourced from PubChem (CID 171597389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).