2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane

C45H31N3S3 — CID 146544028

IUPAC2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)N2)cc1
InChIInChI=1S/C45H31N3S3/c1-2-9-26(10-3-1)43-46-44(28-17-20-33-31-11-4-6-15-37(31)49-40(33)24-28)48-45(47-43)29-18-21-34-36-23-27(19-22-39(36)50-41(34)25-29)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-25,43-48H
InChIKeyCXEWITDSQPDNIY-UHFFFAOYSA-N
MW709.97 g/mol
LogP12.64
Rot. Bonds4

About 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane

2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (PubChem CID 146544028) has the molecular formula C45H31N3S3 and a molecular weight of 709.97 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
PubChem CID146544028
Molecular FormulaC45H31N3S3
Molecular Weight709.97 g/mol
Exact Mass709.17
IUPAC Name2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESc1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)N2)cc1
InChIInChI=1S/C45H31N3S3/c1-2-9-26(10-3-1)43-46-44(28-17-20-33-31-11-4-6-15-37(31)49-40(33)24-28)48-45(47-43)29-18-21-34-36-23-27(19-22-39(36)50-41(34)25-29)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-25,43-48H
InChIKeyCXEWITDSQPDNIY-UHFFFAOYSA-N
XLogP12.64
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 512.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 163723374
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-dibenzothiophen-2-yl-6-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-1-methyl-4-phenyl-1,3,5-triazinane
CID 167044941
2-(8-dibenzothiophen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazinane
CID 171597389
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (CID 146544028) is 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is c1ccc(C2NC(c3ccc4c(c3)sc3ccccc34)NC(c3ccc4c(c3)sc3ccc(-c5cccc6c5sc5ccccc56)cc34)N2)cc1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The InChIKey is CXEWITDSQPDNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3S3/c1-2-9-26(10-3-1)43-46-44(28-17-20-33-31-11-4-6-15-37(31)49-40(33)24-28)48-45(47-43)29-18-21-34-36-23-27(19-22-39(36)50-41(34)25-29)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-25,43-48H.
What are the key properties of 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane has a molecular weight of 709.97 g/mol, XLogP of 12.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).