2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine

C45H27N3S — CID 147282825

IUPAC2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(25-26-40-41(42)37-21-11-12-22-39(37)49-40)30-23-24-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)38(36)27-30/h1-27H
InChIKeyCSQKXVNICSACEY-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine

2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine (PubChem CID 147282825) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
PubChem CID147282825
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(25-26-40-41(42)37-21-11-12-22-39(37)49-40)30-23-24-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)38(36)27-30/h1-27H
InChIKeyCSQKXVNICSACEY-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 149499193
2-naphthalen-2-yl-4-phenyl-6-[2-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 160765103
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
2-naphthalen-2-yl-4-(2-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163574454
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2,4-diphenyl-6-[4-[1-(4-phenylphenyl)dibenzofuran-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzothiophen-2-yl)phenyl]-1,3,5-triazine
CID 158043860
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine (CID 147282825) is 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
The InChIKey is CSQKXVNICSACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)42-31(25-26-40-41(42)37-21-11-12-22-39(37)49-40)30-23-24-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)38(36)27-30/h1-27H.
What are the key properties of 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine?
2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 147282825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).