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

C45H31N3OS2 — CID 146542425

IUPAC2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3cccc4c3oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-12-26(13-3-1)43-46-44(35-22-8-16-29-27-14-4-6-24-37(27)49-39(29)35)48-45(47-43)36-23-11-21-34-33-20-10-19-32(41(33)51-42(34)36)31-18-9-17-30-28-15-5-7-25-38(28)50-40(30)31/h1-25,43-48H
InChIKeyDXNNZMVNPMVMJM-UHFFFAOYSA-N
MW693.90 g/mol
LogP12.17
Rot. Bonds4

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

2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane (PubChem CID 146542425) has the molecular formula C45H31N3OS2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
PubChem CID146542425
Molecular FormulaC45H31N3OS2
Molecular Weight693.90 g/mol
Exact Mass693.19
IUPAC Name2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3cccc4c3oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)cc1
InChIInChI=1S/C45H31N3OS2/c1-2-12-26(13-3-1)43-46-44(35-22-8-16-29-27-14-4-6-24-37(27)49-39(29)35)48-45(47-43)36-23-11-21-34-33-20-10-19-32(41(33)51-42(34)36)31-18-9-17-30-28-15-5-7-25-38(28)50-40(30)31/h1-25,43-48H
InChIKeyDXNNZMVNPMVMJM-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-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-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-dibenzofuran-4-yl-4-(6-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541694
2-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-3-yl-6-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-1,3,5-triazinane
CID 167044877
2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544027
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane (CID 146542425) is 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3cccc4c3oc3ccccc34)NC(c3cccc4c3sc3c(-c5cccc6c5sc5ccccc56)cccc34)N2)cc1.
What is the InChIKey of 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane?
The InChIKey is DXNNZMVNPMVMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS2/c1-2-12-26(13-3-1)43-46-44(35-22-8-16-29-27-14-4-6-24-37(27)49-39(29)35)48-45(47-43)36-23-11-21-34-33-20-10-19-32(41(33)51-42(34)36)31-18-9-17-30-28-15-5-7-25-38(28)50-40(30)31/h1-25,43-48H.
What are the key properties of 2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane?
2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-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-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).