2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C54H36N6OS — CID 163750723

IUPAC2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CCCC(C2=NC(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4c(c3)sc3ccccc34)NC(c3cccc4c3oc3ccccc34)=N2)=C1
InChIInChI=1S/C54H36N6OS/c1-4-15-34(16-5-1)49-55-50(35-17-6-2-7-18-35)57-52(56-49)37-29-27-33(28-30-37)43-31-38(32-46-47(43)41-22-11-13-26-45(41)62-46)53-58-51(36-19-8-3-9-20-36)59-54(60-53)42-24-14-23-40-39-21-10-12-25-44(39)61-48(40)42/h1-8,10-19,21-32,53H,9,20H2,(H,58,59,60)
InChIKeyLPTVOSMZCJWTCU-UHFFFAOYSA-N
MW816.99 g/mol
LogP13.53
Rot. Bonds7

About 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163750723) has the molecular formula C54H36N6OS and a molecular weight of 816.99 g/mol. Its IUPAC name is 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163750723
Molecular FormulaC54H36N6OS
Molecular Weight816.99 g/mol
Exact Mass816.27
IUPAC Name2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CCCC(C2=NC(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4c(c3)sc3ccccc34)NC(c3cccc4c3oc3ccccc34)=N2)=C1
InChIInChI=1S/C54H36N6OS/c1-4-15-34(16-5-1)49-55-50(35-17-6-2-7-18-35)57-52(56-49)37-29-27-33(28-30-37)43-31-38(32-46-47(43)41-22-11-13-26-45(41)62-46)53-58-51(36-19-8-3-9-20-36)59-54(60-53)42-24-14-23-40-39-21-10-12-25-44(39)61-48(40)42/h1-8,10-19,21-32,53H,9,20H2,(H,58,59,60)
InChIKeyLPTVOSMZCJWTCU-UHFFFAOYSA-N
XLogP13.53
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
2-dibenzofuran-4-yl-4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 153289611
4-(5-dibenzofuran-4-ylnaphthalen-2-yl)-6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 174321217
2-(9-dibenzofuran-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952912
2-dibenzofuran-4-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050381
2-dibenzofuran-4-yl-4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155079038
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
2-(2-dibenzofuran-4-yl-6-dibenzothiophen-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402570
2-dibenzofuran-4-yl-4-[1-[4-(3-methyl-2,4-diphenyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)phenyl]dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 142453141
4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159062413
4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167132630
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163750723) is 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is C1=CCCC(C2=NC(c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4c(c3)sc3ccccc34)NC(c3cccc4c3oc3ccccc34)=N2)=C1.
What is the InChIKey of 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LPTVOSMZCJWTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6OS/c1-4-15-34(16-5-1)49-55-50(35-17-6-2-7-18-35)57-52(56-49)37-29-27-33(28-30-37)43-31-38(32-46-47(43)41-22-11-13-26-45(41)62-46)53-58-51(36-19-8-3-9-20-36)59-54(60-53)42-24-14-23-40-39-21-10-12-25-44(39)61-48(40)42/h1-8,10-19,21-32,53H,9,20H2,(H,58,59,60).
What are the key properties of 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 816.99 g/mol, XLogP of 13.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-4-yl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163750723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).