2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C45H29N3O2S — CID 146544048

IUPAC2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc4c(c3)sc3c(-c5cccc6c5oc5ccccc56)cccc34)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H29N3O2S/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)35-19-10-22-38-40(35)34-14-5-7-21-37(34)49-38)27-23-24-29-32-17-9-18-33(42(32)51-39(29)25-27)31-16-8-15-30-28-13-4-6-20-36(28)50-41(30)31/h1-25,44-45,48H,(H,46,47)
InChIKeyRXBUMJBAANCPKO-UHFFFAOYSA-N
MW675.81 g/mol
LogP11.86
Rot. Bonds4

About 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 146544048) has the molecular formula C45H29N3O2S and a molecular weight of 675.81 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146544048
Molecular FormulaC45H29N3O2S
Molecular Weight675.81 g/mol
Exact Mass675.20
IUPAC Name2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc4c(c3)sc3c(-c5cccc6c5oc5ccccc56)cccc34)NC(c3cccc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H29N3O2S/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)35-19-10-22-38-40(35)34-14-5-7-21-37(34)49-38)27-23-24-29-32-17-9-18-33(42(32)51-39(29)25-27)31-16-8-15-30-28-13-4-6-20-36(28)50-41(30)31/h1-25,44-45,48H,(H,46,47)
InChIKeyRXBUMJBAANCPKO-UHFFFAOYSA-N
XLogP11.86
TPSA62.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
4-[6-(2-dibenzofuran-4-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 170192304
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
2-dibenzofuran-1-yl-4-[7-(2-methyl-1,2-dihydrodibenzothiophen-4-yl)dibenzothiophen-3-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044746
4-dibenzothiophen-3-yl-2-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029334
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029335
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132650
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-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 146544048) is 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc4c(c3)sc3c(-c5cccc6c5oc5ccccc56)cccc34)NC(c3cccc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is RXBUMJBAANCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O2S/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)35-19-10-22-38-40(35)34-14-5-7-21-37(34)49-38)27-23-24-29-32-17-9-18-33(42(32)51-39(29)25-27)31-16-8-15-30-28-13-4-6-20-36(28)50-41(30)31/h1-25,44-45,48H,(H,46,47).
What are the key properties of 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 675.81 g/mol, XLogP of 11.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 146544048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).