2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine

C49H29N3OS2 — CID 171399298

IUPAC2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
SMILESC1=Cc2c(sc3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6cccc7sc8ccccc8c67)c6oc7ccccc7c56)n4)c23)CC1
InChIInChI=1S/C49H29N3OS2/c1-2-12-29-27-30(24-23-28(29)11-1)47-50-48(36-17-10-22-42-44(36)35-15-5-8-20-40(35)55-42)52-49(51-47)37-26-25-32(46-45(37)33-13-3-6-18-38(33)53-46)31-16-9-21-41-43(31)34-14-4-7-19-39(34)54-41/h1-7,9-19,21-27H,8,20H2
InChIKeyPWKCOQRWMOLZSN-UHFFFAOYSA-N
MW739.93 g/mol
LogP14.13
Rot. Bonds4

About 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine

2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 171399298) has the molecular formula C49H29N3OS2 and a molecular weight of 739.93 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
PubChem CID171399298
Molecular FormulaC49H29N3OS2
Molecular Weight739.93 g/mol
Exact Mass739.18
IUPAC Name2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
SMILESC1=Cc2c(sc3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6cccc7sc8ccccc8c67)c6oc7ccccc7c56)n4)c23)CC1
InChIInChI=1S/C49H29N3OS2/c1-2-12-29-27-30(24-23-28(29)11-1)47-50-48(36-17-10-22-42-44(36)35-15-5-8-20-40(35)55-42)52-49(51-47)37-26-25-32(46-45(37)33-13-3-6-18-38(33)53-46)31-16-9-21-41-43(31)34-14-4-7-19-39(34)54-41/h1-7,9-19,21-27H,8,20H2
InChIKeyPWKCOQRWMOLZSN-UHFFFAOYSA-N
XLogP14.13
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743502
2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167008116
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166741703
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(4-naphtho[2,3-b][1]benzofuran-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 163479356
2-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(3,4-dihydrodibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 170011502
2-dibenzothiophen-1-yl-4-[7-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170011861
4-dibenzothiophen-1-yl-9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 168784933
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
2-dibenzothiophen-1-yl-4-[4-(5,6-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 170145436
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742525
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,3,5-triazine
CID 166846399
2-dibenzofuran-4-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 166741560

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine (CID 171399298) is 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine is C1=Cc2c(sc3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6cccc7sc8ccccc8c67)c6oc7ccccc7c56)n4)c23)CC1.
What is the InChIKey of 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine?
The InChIKey is PWKCOQRWMOLZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS2/c1-2-12-29-27-30(24-23-28(29)11-1)47-50-48(36-17-10-22-42-44(36)35-15-5-8-20-40(35)55-42)52-49(51-47)37-26-25-32(46-45(37)33-13-3-6-18-38(33)53-46)31-16-9-21-41-43(31)34-14-4-7-19-39(34)54-41/h1-7,9-19,21-27H,8,20H2.
What are the key properties of 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine?
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 739.93 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 171399298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).