2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C108H72N8S — CID 160924101

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5s4)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H36N4S.C54H36N4/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)50(40-22-10-3-11-23-40)41-32-30-37(31-33-41)44-34-45(36-46(35-44)54-55-47-28-16-17-29-48(47)59-54)53-57-51(42-24-12-4-13-25-42)56-52(58-53)43-26-14-5-15-27-43;1-55-49-32-18-30-44(37-49)47-34-46(35-48(36-47)54-57-52(41-25-13-5-14-26-41)56-53(58-54)42-27-15-6-16-28-42)43-29-17-31-45(33-43)51(40-23-11-4-12-24-40)50(38-19-7-2-8-20-38)39-21-9-3-10-22-39/h1-36H;2-37H
InChIKeySSKOEJAMAXHNCR-UHFFFAOYSA-N
MW1513.89 g/mol
LogP27.59
Rot. Bonds18

About 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 160924101) has the molecular formula C108H72N8S and a molecular weight of 1513.89 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID160924101
Molecular FormulaC108H72N8S
Molecular Weight1513.89 g/mol
Exact Mass1512.56
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cccc(-c2cc(-c3cccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5s4)c3)cc2)c2ccccc2)cc1
InChIInChI=1S/C54H36N4S.C54H36N4/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)50(40-22-10-3-11-23-40)41-32-30-37(31-33-41)44-34-45(36-46(35-44)54-55-47-28-16-17-29-48(47)59-54)53-57-51(42-24-12-4-13-25-42)56-52(58-53)43-26-14-5-15-27-43;1-55-49-32-18-30-44(37-49)47-34-46(35-48(36-47)54-57-52(41-25-13-5-14-26-41)56-53(58-54)42-27-15-6-16-28-42)43-29-17-31-45(33-43)51(40-23-11-4-12-24-40)50(38-19-7-2-8-20-38)39-21-9-3-10-22-39/h1-36H;2-37H
InChIKeySSKOEJAMAXHNCR-UHFFFAOYSA-N
XLogP27.59
TPSA94.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.89
LogP ≤ 527.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
2-phenyl-6-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
2-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-isocyanophenyl)phenyl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848004

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 160924101) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cccc(-c2cc(-c3cccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.c1ccc(C(=C(c2ccccc2)c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4nc5ccccc5s4)c3)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SSKOEJAMAXHNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4S.C54H36N4/c1-6-18-38(19-7-1)49(39-20-8-2-9-21-39)50(40-22-10-3-11-23-40)41-32-30-37(31-33-41)44-34-45(36-46(35-44)54-55-47-28-16-17-29-48(47)59-54)53-57-51(42-24-12-4-13-25-42)56-52(58-53)43-26-14-5-15-27-43;1-55-49-32-18-30-44(37-49)47-34-46(35-48(36-47)54-57-52(41-25-13-5-14-26-41)56-53(58-54)42-27-15-6-16-28-42)43-29-17-31-45(33-43)51(40-23-11-4-12-24-40)50(38-19-7-2-8-20-38)39-21-9-3-10-22-39/h1-36H;2-37H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1513.89 g/mol, XLogP of 27.59, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(3-isocyanophenyl)-5-[3-(1,2,2-triphenylethenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 160924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).