2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine

C45H29N3OS — CID 167201100

IUPAC2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC(c2cccc3c2sc2ccccc23)=CC(c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)C1
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-23-35-38-26-31(22-24-39(38)49-40(35)27-33)30-15-9-16-32(25-30)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-14,16-27,30H,15H2
InChIKeyGKKFKUDFVHKOGN-UHFFFAOYSA-N
MW659.81 g/mol
LogP12.27
Rot. Bonds5

About 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167201100) has the molecular formula C45H29N3OS and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167201100
Molecular FormulaC45H29N3OS
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC Name2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CC(c2cccc3c2sc2ccccc23)=CC(c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)C1
InChIInChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-23-35-38-26-31(22-24-39(38)49-40(35)27-33)30-15-9-16-32(25-30)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-14,16-27,30H,15H2
InChIKeyGKKFKUDFVHKOGN-UHFFFAOYSA-N
XLogP12.27
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712
2-dibenzothiophen-4-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)-6-phenyl-1,3,5-triazine
CID 146431796
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-dibenzothiophen-4-yl-4-[4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-7-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723669
2-dibenzothiophen-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407726
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-(8-chlorodibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 170399724

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 167201100) is 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is C1=CC(c2cccc3c2sc2ccccc23)=CC(c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)C1.
What is the InChIKey of 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GKKFKUDFVHKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3OS/c1-3-11-28(12-4-1)43-46-44(29-13-5-2-6-14-29)48-45(47-43)33-21-23-35-38-26-31(22-24-39(38)49-40(35)27-33)30-15-9-16-32(25-30)34-18-10-19-37-36-17-7-8-20-41(36)50-42(34)37/h1-14,16-27,30H,15H2.
What are the key properties of 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 659.81 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167201100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).