6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole

C172H104N16O4S2 — CID 158107686

IUPAC6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole
SMILESCn1cnc2ccc(-c3cccc(-c4ccc5c6ccc(-c7cccc(-c8ccc9ncn(C)c9c8)n7)cc6c6ccccc6c5c4)n3)cc21.c1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7o6)c5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2ccc3ncoc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncoc7c6)n5)cc4c4ccccc4c3c2)c1.c1cc(-c2ccc3ncsc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)n5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H30N6.C44H26N2O2.C42H24N4O2.C42H24N4S2/c1-49-25-45-41-19-15-29(23-43(41)49)39-11-5-9-37(47-39)27-13-17-33-34-18-14-28(22-36(34)32-8-4-3-7-31(32)35(33)21-27)38-10-6-12-40(48-38)30-16-20-42-44(24-30)50(2)26-46-42;1-2-14-34-33(13-1)37-25-29(27-9-7-11-31(23-27)43-45-39-15-3-5-17-41(39)47-43)19-21-35(37)36-22-20-30(26-38(34)36)28-10-8-12-32(24-28)44-46-40-16-4-6-18-42(40)48-44;2*1-2-6-30-29(5-1)33-19-25(35-7-3-9-37(45-35)27-13-17-39-41(21-27)47-23-43-39)11-15-31(33)32-16-12-26(20-34(30)32)36-8-4-10-38(46-36)28-14-18-40-42(22-28)48-24-44-40/h3-26H,1-2H3;1-26H;2*1-24H
InChIKeyFQATXINBYZCIEG-UHFFFAOYSA-N
MW2522.97 g/mol
LogP45.18
Rot. Bonds16

About 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole

6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole (PubChem CID 158107686) has the molecular formula C172H104N16O4S2 and a molecular weight of 2522.97 g/mol. Its IUPAC name is 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole.

Molecular Properties

Compound Name6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole
PubChem CID158107686
Molecular FormulaC172H104N16O4S2
Molecular Weight2522.97 g/mol
Exact Mass2520.79
IUPAC Name6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole
SMILESCn1cnc2ccc(-c3cccc(-c4ccc5c6ccc(-c7cccc(-c8ccc9ncn(C)c9c8)n7)cc6c6ccccc6c5c4)n3)cc21.c1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7o6)c5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2ccc3ncoc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncoc7c6)n5)cc4c4ccccc4c3c2)c1.c1cc(-c2ccc3ncsc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)n5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H30N6.C44H26N2O2.C42H24N4O2.C42H24N4S2/c1-49-25-45-41-19-15-29(23-43(41)49)39-11-5-9-37(47-39)27-13-17-33-34-18-14-28(22-36(34)32-8-4-3-7-31(32)35(33)21-27)38-10-6-12-40(48-38)30-16-20-42-44(24-30)50(2)26-46-42;1-2-14-34-33(13-1)37-25-29(27-9-7-11-31(23-27)43-45-39-15-3-5-17-41(39)47-43)19-21-35(37)36-22-20-30(26-38(34)36)28-10-8-12-32(24-28)44-46-40-16-4-6-18-42(40)48-44;2*1-2-6-30-29(5-1)33-19-25(35-7-3-9-37(45-35)27-13-17-39-41(21-27)47-23-43-39)11-15-31(33)32-16-12-26(20-34(30)32)36-8-4-10-38(46-36)28-14-18-40-42(22-28)48-24-44-40/h3-26H,1-2H3;1-26H;2*1-24H
InChIKeyFQATXINBYZCIEG-UHFFFAOYSA-N
XLogP45.18
TPSA242.88 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms194
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002522.97
LogP ≤ 545.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole?
The IUPAC name of 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole (CID 158107686) is 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole.
What is the SMILES notation for 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole?
The canonical SMILES for 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole is Cn1cnc2ccc(-c3cccc(-c4ccc5c6ccc(-c7cccc(-c8ccc9ncn(C)c9c8)n7)cc6c6ccccc6c5c4)n3)cc21.c1cc(-c2ccc3c4ccc(-c5cccc(-c6nc7ccccc7o6)c5)cc4c4ccccc4c3c2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2ccc3ncoc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncoc7c6)n5)cc4c4ccccc4c3c2)c1.c1cc(-c2ccc3ncsc3c2)nc(-c2ccc3c4ccc(-c5cccc(-c6ccc7ncsc7c6)n5)cc4c4ccccc4c3c2)c1.
What is the InChIKey of 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole?
The InChIKey is FQATXINBYZCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6.C44H26N2O2.C42H24N4O2.C42H24N4S2/c1-49-25-45-41-19-15-29(23-43(41)49)39-11-5-9-37(47-39)27-13-17-33-34-18-14-28(22-36(34)32-8-4-3-7-31(32)35(33)21-27)38-10-6-12-40(48-38)30-16-20-42-44(24-30)50(2)26-46-42;1-2-14-34-33(13-1)37-25-29(27-9-7-11-31(23-27)43-45-39-15-3-5-17-41(39)47-43)19-21-35(37)36-22-20-30(26-38(34)36)28-10-8-12-32(24-28)44-46-40-16-4-6-18-42(40)48-44;2*1-2-6-30-29(5-1)33-19-25(35-7-3-9-37(45-35)27-13-17-39-41(21-27)47-23-43-39)11-15-31(33)32-16-12-26(20-34(30)32)36-8-4-10-38(46-36)28-14-18-40-42(22-28)48-24-44-40/h3-26H,1-2H3;1-26H;2*1-24H.
What are the key properties of 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole?
6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole has a molecular weight of 2522.97 g/mol, XLogP of 45.18, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[7-[6-(1,3-benzothiazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzothiazole;2-[3-[7-[3-(1,3-benzoxazol-2-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;6-[6-[7-[6-(1,3-benzoxazol-6-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]-1,3-benzoxazole;1-methyl-6-[6-[7-[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]triphenylen-2-yl]-2-pyridinyl]benzimidazole is sourced from PubChem (CID 158107686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).