2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine

C47H29N3OS — CID 167007336

IUPAC2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine
SMILESC1=Cc2c(c(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5sc5ccccc56)ccc5oc6ccccc6c45)n3)cc3ccccc23)CC1
InChIInChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-6,8-17,19-27H,7,18H2
InChIKeyLSPBHHQXAFLCDZ-UHFFFAOYSA-N
MW683.84 g/mol
LogP12.92
Rot. Bonds4

About 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine

2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine (PubChem CID 167007336) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine
PubChem CID167007336
Molecular FormulaC47H29N3OS
Molecular Weight683.84 g/mol
Exact Mass683.20
IUPAC Name2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine
SMILESC1=Cc2c(c(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5sc5ccccc56)ccc5oc6ccccc6c45)n3)cc3ccccc23)CC1
InChIInChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-6,8-17,19-27H,7,18H2
InChIKeyLSPBHHQXAFLCDZ-UHFFFAOYSA-N
XLogP12.92
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2-(2-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-1,3,5-triazine
CID 165066144
2-dibenzothiophen-4-yl-4-[4-[8-(6,7-dihydrodibenzofuran-1-yl)dibenzofuran-1-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167008444
2-dibenzothiophen-4-yl-4-[2-(7,8-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170011285
2-dibenzofuran-2-yl-4-(2-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743290
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
2-dibenzothiophen-3-yl-4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743560
2-[9-(6-dibenzothiophen-4-yldibenzofuran-4-yl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 159898357
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-dibenzofuran-1-yl-4-(9-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 147864491
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine (CID 167007336) is 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine is C1=Cc2c(c(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5sc5ccccc56)ccc5oc6ccccc6c45)n3)cc3ccccc23)CC1.
What is the InChIKey of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is LSPBHHQXAFLCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS/c1-2-13-28(14-3-1)45-48-46(38-27-29-15-4-5-16-30(29)31-17-6-7-18-32(31)38)50-47(49-45)43-34(25-26-40-42(43)37-20-8-10-23-39(37)51-40)36-22-12-21-35-33-19-9-11-24-41(33)52-44(35)36/h1-6,8-17,19-27H,7,18H2.
What are the key properties of 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine?
2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 683.84 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167007336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).