2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane

C45H33N3OS2 — CID 167044877

IUPAC2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane
SMILESC1=CC(C2NC(c3ccc4c(c3)oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)=CCC1
InChIInChI=1S/C45H33N3OS2/c1-2-11-26(12-3-1)43-46-44(27-23-24-29-28-13-4-6-21-37(28)49-38(29)25-27)48-45(47-43)36-20-10-19-35-34-18-9-17-33(41(34)51-42(35)36)32-16-8-15-31-30-14-5-7-22-39(30)50-40(31)32/h2,4-25,43-48H,1,3H2
InChIKeyLNMMZYHERTYHTP-UHFFFAOYSA-N
MW695.91 g/mol
LogP12.07
Rot. Bonds4

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

2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane (PubChem CID 167044877) has the molecular formula C45H33N3OS2 and a molecular weight of 695.91 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane
PubChem CID167044877
Molecular FormulaC45H33N3OS2
Molecular Weight695.91 g/mol
Exact Mass695.21
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane
SMILESC1=CC(C2NC(c3ccc4c(c3)oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)=CCC1
InChIInChI=1S/C45H33N3OS2/c1-2-11-26(12-3-1)43-46-44(27-23-24-29-28-13-4-6-21-37(28)49-38(29)25-27)48-45(47-43)36-20-10-19-35-34-18-9-17-33(41(34)51-42(35)36)32-16-8-15-31-30-14-5-7-22-39(30)50-40(31)32/h2,4-25,43-48H,1,3H2
InChIKeyLNMMZYHERTYHTP-UHFFFAOYSA-N
XLogP12.07
TPSA49.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
CID 146542425
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
9-dibenzofuran-3-yl-3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinan-2-yl)carbazole
CID 163880691
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
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-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane (CID 167044877) is 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane is C1=CC(C2NC(c3ccc4c(c3)oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane?
The InChIKey is LNMMZYHERTYHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3OS2/c1-2-11-26(12-3-1)43-46-44(27-23-24-29-28-13-4-6-21-37(28)49-38(29)25-27)48-45(47-43)36-20-10-19-35-34-18-9-17-33(41(34)51-42(35)36)32-16-8-15-31-30-14-5-7-22-39(30)50-40(31)32/h2,4-25,43-48H,1,3H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane?
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane has a molecular weight of 695.91 g/mol, XLogP of 12.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane is sourced from PubChem (CID 167044877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).