4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

C54H37N3OS — CID 123473072

IUPAC4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4sc5ccc(-c6ccc7c(c6)-c6ccccc6CCC7c6ccc7oc8ccccc8c7c6)cc5c34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C54H37N3OS/c1-3-13-34(14-4-1)52-55-53(35-15-5-2-6-16-35)57-54(56-52)43-19-11-21-50-51(43)46-31-37(25-29-49(46)59-50)36-23-27-41-40(26-22-33-12-7-8-17-39(33)44(41)30-36)38-24-28-48-45(32-38)42-18-9-10-20-47(42)58-48/h1-21,23-25,27-32,40,54H,22,26H2,(H,55,56,57)
InChIKeyGGCMOULAZAVWLY-UHFFFAOYSA-N
MW775.98 g/mol
LogP13.86
Rot. Bonds5

About 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 123473072) has the molecular formula C54H37N3OS and a molecular weight of 775.98 g/mol. Its IUPAC name is 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID123473072
Molecular FormulaC54H37N3OS
Molecular Weight775.98 g/mol
Exact Mass775.27
IUPAC Name4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cccc4sc5ccc(-c6ccc7c(c6)-c6ccccc6CCC7c6ccc7oc8ccccc8c7c6)cc5c34)N=C(c3ccccc3)N2)cc1
InChIInChI=1S/C54H37N3OS/c1-3-13-34(14-4-1)52-55-53(35-15-5-2-6-16-35)57-54(56-52)43-19-11-21-50-51(43)46-31-37(25-29-49(46)59-50)36-23-27-41-40(26-22-33-12-7-8-17-39(33)44(41)30-36)38-24-28-48-45(32-38)42-18-9-10-20-47(42)58-48/h1-21,23-25,27-32,40,54H,22,26H2,(H,55,56,57)
InChIKeyGGCMOULAZAVWLY-UHFFFAOYSA-N
XLogP13.86
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

4-[6-(3,5-diphenylphenyl)-8-(8-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 123180440
14-[9-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-10-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 123469050
4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170248098
3-[14-[9-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-2-yl]-10-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-9-phenylcarbazole
CID 123172924
2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-[8-(8-phenyl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 139418309
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030467
2,6-bis(4-phenylphenyl)-4-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030009
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
4-dibenzofuran-4-yl-2-(9-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170187141
4-[4-(7-dibenzofuran-3-yldibenzofuran-1-yl)naphthalen-1-yl]-2-dibenzothiophen-3-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029876
2-dibenzofuran-2-yl-4-(7-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167029928
4-dibenzofuran-3-yl-2-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 170249363

Frequently Asked Questions

What is the IUPAC name of 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 123473072) is 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cccc4sc5ccc(-c6ccc7c(c6)-c6ccccc6CCC7c6ccc7oc8ccccc8c7c6)cc5c34)N=C(c3ccccc3)N2)cc1.
What is the InChIKey of 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is GGCMOULAZAVWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3OS/c1-3-13-34(14-4-1)52-55-53(35-15-5-2-6-16-35)57-54(56-52)43-19-11-21-50-51(43)46-31-37(25-29-49(46)59-50)36-23-27-41-40(26-22-33-12-7-8-17-39(33)44(41)30-36)38-24-28-48-45(32-38)42-18-9-10-20-47(42)58-48/h1-21,23-25,27-32,40,54H,22,26H2,(H,55,56,57).
What are the key properties of 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 775.98 g/mol, XLogP of 13.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(8-dibenzofuran-2-yl-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 123473072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).