2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole

C88H51N5S2 — CID 144604756

IUPAC2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)c5ccc6cccc7ccc4c5c67)cc3)nc3ccc(-c4ccc5nc(-c6ccc(-c7cc(-c8ccc(-c9nc%10ccccc%10s9)cc8)c8ccc9cccc%10ccc7c8c9%10)cc6)sc5c4)cc32)cc1
InChIInChI=1S/C88H51N5S2/c1-2-14-66(15-3-1)93-79-48-64(39-45-76(79)90-86(93)61-29-21-53(22-30-61)72-50-71(52-19-27-56(28-20-52)75-16-6-7-47-89-75)67-41-35-57-10-8-11-58-36-42-68(72)84(67)82(57)58)65-40-46-78-81(49-65)95-88(92-78)63-33-25-55(26-34-63)74-51-73(69-43-37-59-12-9-13-60-38-44-70(74)85(69)83(59)60)54-23-31-62(32-24-54)87-91-77-17-4-5-18-80(77)94-87/h1-51H
InChIKeyHARQVOXSVCAGLK-UHFFFAOYSA-N
MW1242.54 g/mol
LogP24.44
Rot. Bonds10

About 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole

2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole (PubChem CID 144604756) has the molecular formula C88H51N5S2 and a molecular weight of 1242.54 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole
PubChem CID144604756
Molecular FormulaC88H51N5S2
Molecular Weight1242.54 g/mol
Exact Mass1241.36
IUPAC Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)c5ccc6cccc7ccc4c5c67)cc3)nc3ccc(-c4ccc5nc(-c6ccc(-c7cc(-c8ccc(-c9nc%10ccccc%10s9)cc8)c8ccc9cccc%10ccc7c8c9%10)cc6)sc5c4)cc32)cc1
InChIInChI=1S/C88H51N5S2/c1-2-14-66(15-3-1)93-79-48-64(39-45-76(79)90-86(93)61-29-21-53(22-30-61)72-50-71(52-19-27-56(28-20-52)75-16-6-7-47-89-75)67-41-35-57-10-8-11-58-36-42-68(72)84(67)82(57)58)65-40-46-78-81(49-65)95-88(92-78)63-33-25-55(26-34-63)74-51-73(69-43-37-59-12-9-13-60-38-44-70(74)85(69)83(59)60)54-23-31-62(32-24-54)87-91-77-17-4-5-18-80(77)94-87/h1-51H
InChIKeyHARQVOXSVCAGLK-UHFFFAOYSA-N
XLogP24.44
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.54
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole with MolForge

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Related Compounds

5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157135
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-ethylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44158293
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
2-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)benzo[d]thiazole
CID 44406350
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350100
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole (CID 144604756) is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)c5ccc6cccc7ccc4c5c67)cc3)nc3ccc(-c4ccc5nc(-c6ccc(-c7cc(-c8ccc(-c9nc%10ccccc%10s9)cc8)c8ccc9cccc%10ccc7c8c9%10)cc6)sc5c4)cc32)cc1.
What is the InChIKey of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole?
The InChIKey is HARQVOXSVCAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H51N5S2/c1-2-14-66(15-3-1)93-79-48-64(39-45-76(79)90-86(93)61-29-21-53(22-30-61)72-50-71(52-19-27-56(28-20-52)75-16-6-7-47-89-75)67-41-35-57-10-8-11-58-36-42-68(72)84(67)82(57)58)65-40-46-78-81(49-65)95-88(92-78)63-33-25-55(26-34-63)74-51-73(69-43-37-59-12-9-13-60-38-44-70(74)85(69)83(59)60)54-23-31-62(32-24-54)87-91-77-17-4-5-18-80(77)94-87/h1-51H.
What are the key properties of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole?
2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole has a molecular weight of 1242.54 g/mol, XLogP of 24.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]pyren-1-yl]phenyl]-6-[3-phenyl-2-[4-[3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]benzimidazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 144604756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).