4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C45H29N3O2S — CID 163881109

IUPAC4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2NC(c3ccc4oc5ccc(-c6cccc7c6sc6ccccc67)cc5c4c3)=NC(c3ccc4c(c3)oc3ccccc34)N2)cc1
InChIInChI=1S/C45H29N3O2S/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-17-20-32-31-11-4-6-15-37(31)50-40(32)25-29)28-19-22-39-36(24-28)35-23-27(18-21-38(35)49-39)30-13-8-14-34-33-12-5-7-16-41(33)51-42(30)34/h1-25,43,45,47H,(H,46,48)
InChIKeyPTGSBFCPWURGEQ-UHFFFAOYSA-N
MW675.81 g/mol
LogP11.86
Rot. Bonds4

About 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 163881109) has the molecular formula C45H29N3O2S and a molecular weight of 675.81 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID163881109
Molecular FormulaC45H29N3O2S
Molecular Weight675.81 g/mol
Exact Mass675.20
IUPAC Name4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(C2NC(c3ccc4oc5ccc(-c6cccc7c6sc6ccccc67)cc5c4c3)=NC(c3ccc4c(c3)oc3ccccc34)N2)cc1
InChIInChI=1S/C45H29N3O2S/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-17-20-32-31-11-4-6-15-37(31)50-40(32)25-29)28-19-22-39-36(24-28)35-23-27(18-21-38(35)49-39)30-13-8-14-34-33-12-5-7-16-41(33)51-42(30)34/h1-25,43,45,47H,(H,46,48)
InChIKeyPTGSBFCPWURGEQ-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-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
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
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
9-[8-[8-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)dibenzothiophen-4-yl]dibenzothiophen-3-yl]carbazole
CID 166962316
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
4-[3-(8-naphthalen-1-yldibenzofuran-1-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134198760

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 163881109) is 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2NC(c3ccc4oc5ccc(-c6cccc7c6sc6ccccc67)cc5c4c3)=NC(c3ccc4c(c3)oc3ccccc34)N2)cc1.
What is the InChIKey of 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is PTGSBFCPWURGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O2S/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-17-20-32-31-11-4-6-15-37(31)50-40(32)25-29)28-19-22-39-36(24-28)35-23-27(18-21-38(35)49-39)30-13-8-14-34-33-12-5-7-16-41(33)51-42(30)34/h1-25,43,45,47H,(H,46,48).
What are the key properties of 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-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 4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 163881109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).