2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole

C155H93N20O2S3+ — CID 157260970

IUPAC2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole
SMILESc1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)cc1.c1ccc(-c2nc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)n(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12
InChIInChI=1S/C54H34N6.C36H21N7S.C33H19N3OS.C32H18N4OS/c1-5-16-38(17-6-1)50-51(39-18-7-2-8-19-39)60(41-24-11-4-12-25-41)54(58-50)46-34-45(53-57-44-26-13-14-27-47(44)59(53)40-22-9-3-10-23-40)55-52(56-46)43-33-31-37-29-28-35-20-15-21-36-30-32-42(43)49(37)48(35)36;1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33;1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33;1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-34H;1-21H;1-19H;1-18H/p+1
InChIKeyBYMPOWIRFNZYQA-UHFFFAOYSA-O
MW2363.79 g/mol
LogP38.85
Rot. Bonds17

About 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole

2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole (PubChem CID 157260970) has the molecular formula C155H93N20O2S3+ and a molecular weight of 2363.79 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole.

Molecular Properties

Compound Name2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole
PubChem CID157260970
Molecular FormulaC155H93N20O2S3+
Molecular Weight2363.79 g/mol
Exact Mass2361.69
IUPAC Name2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole
SMILESc1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)cc1.c1ccc(-c2nc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)n(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12
InChIInChI=1S/C54H34N6.C36H21N7S.C33H19N3OS.C32H18N4OS/c1-5-16-38(17-6-1)50-51(39-18-7-2-8-19-39)60(41-24-11-4-12-25-41)54(58-50)46-34-45(53-57-44-26-13-14-27-47(44)59(53)40-22-9-3-10-23-40)55-52(56-46)43-33-31-37-29-28-35-20-15-21-36-30-32-42(43)49(37)48(35)36;1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33;1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33;1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-34H;1-21H;1-19H;1-18H/p+1
InChIKeyBYMPOWIRFNZYQA-UHFFFAOYSA-O
XLogP38.85
TPSA262.05 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms180
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002363.79
LogP ≤ 538.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?
The IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole (CID 157260970) is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole.
What is the SMILES notation for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?
The canonical SMILES for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole is c1ccc(-[n+]2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)[nH]c3cncnc32)cc1.c1ccc(-c2nc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)n(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4s3)c1)c1cccnc12.
What is the InChIKey of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?
The InChIKey is BYMPOWIRFNZYQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H34N6.C36H21N7S.C33H19N3OS.C32H18N4OS/c1-5-16-38(17-6-1)50-51(39-18-7-2-8-19-39)60(41-24-11-4-12-25-41)54(58-50)46-34-45(53-57-44-26-13-14-27-47(44)59(53)40-22-9-3-10-23-40)55-52(56-46)43-33-31-37-29-28-35-20-15-21-36-30-32-42(43)49(37)48(35)36;1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33;1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33;1-3-11-27-25(9-1)35-31(37-27)21-15-20(16-22(17-21)32-36-26-10-2-4-12-28(26)38-32)24-18-19-7-5-13-33-29(19)30-23(24)8-6-14-34-30/h1-34H;1-21H;1-19H;1-18H/p+1.
What are the key properties of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?
2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole has a molecular weight of 2363.79 g/mol, XLogP of 38.85, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole is sourced from PubChem (CID 157260970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).