5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole

C81H99N3O4S2 — CID 139262067

IUPAC5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole
SMILESCCCCCCCCOc1ccc(C(=Cc2ccc(-c3cc4ncn(-c5cc(C)ccn5)c4cc3-c3ccc(C=C(c4ccc(OCCCCCCCC)cc4)c4ccc(OCCCCCCCC)cc4)s3)s2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C81H99N3O4S2/c1-6-10-14-18-22-26-52-85-67-38-30-63(31-39-67)73(64-32-40-68(41-33-64)86-53-27-23-19-15-11-7-2)57-71-46-48-79(89-71)75-59-77-78(84(61-83-77)81-56-62(5)50-51-82-81)60-76(75)80-49-47-72(90-80)58-74(65-34-42-69(43-35-65)87-54-28-24-20-16-12-8-3)66-36-44-70(45-37-66)88-55-29-25-21-17-13-9-4/h30-51,56-61H,6-29,52-55H2,1-5H3
InChIKeyALOBVQVRSYBWQE-UHFFFAOYSA-N
MW1242.83 g/mol
LogP24.32
Rot. Bonds41

About 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole

5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole (PubChem CID 139262067) has the molecular formula C81H99N3O4S2 and a molecular weight of 1242.83 g/mol. Its IUPAC name is 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole.

Molecular Properties

Compound Name5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole
PubChem CID139262067
Molecular FormulaC81H99N3O4S2
Molecular Weight1242.83 g/mol
Exact Mass1241.71
IUPAC Name5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole
SMILESCCCCCCCCOc1ccc(C(=Cc2ccc(-c3cc4ncn(-c5cc(C)ccn5)c4cc3-c3ccc(C=C(c4ccc(OCCCCCCCC)cc4)c4ccc(OCCCCCCCC)cc4)s3)s2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C81H99N3O4S2/c1-6-10-14-18-22-26-52-85-67-38-30-63(31-39-67)73(64-32-40-68(41-33-64)86-53-27-23-19-15-11-7-2)57-71-46-48-79(89-71)75-59-77-78(84(61-83-77)81-56-62(5)50-51-82-81)60-76(75)80-49-47-72(90-80)58-74(65-34-42-69(43-35-65)87-54-28-24-20-16-12-8-3)66-36-44-70(45-37-66)88-55-29-25-21-17-13-9-4/h30-51,56-61H,6-29,52-55H2,1-5H3
InChIKeyALOBVQVRSYBWQE-UHFFFAOYSA-N
XLogP24.32
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.83
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 5471218
2-(4-Methoxyphenyl)-3-(3-phenylphenyl)-6-(3-thienyl)imidazo[1,2-a]pyridine
CID 71699389
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CID 172446291
2-[5-[4-[2-[1-(1-naphthalen-1-ylethyl)triazol-4-yl]ethoxy]phenyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
CID 172465733
7-(2-Fluoro-4-methylphenoxy)-2-[1-(methoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridine
CID 68069497
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CID 71038739
5-(2-fluoro-4-pyridinyl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
CID 71057133
5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
CID 89233165
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CID 143424630
2-[5-[4-[4-(4-Carbamimidoylphenoxy)butoxy]phenyl]-4-methyl-2-thienyl]-1-methyl-benzimidazole-5-carboxamidine
CID 156529096
8-[3-Tert-butyl-5-(1-phenylbenzimidazol-2-yl)phenoxy]-3-(4-fluorophenyl)-6-(1-phenylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 171051806

Frequently Asked Questions

What is the IUPAC name of 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole?
The IUPAC name of 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole (CID 139262067) is 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole.
What is the SMILES notation for 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole?
The canonical SMILES for 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole is CCCCCCCCOc1ccc(C(=Cc2ccc(-c3cc4ncn(-c5cc(C)ccn5)c4cc3-c3ccc(C=C(c4ccc(OCCCCCCCC)cc4)c4ccc(OCCCCCCCC)cc4)s3)s2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole?
The InChIKey is ALOBVQVRSYBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H99N3O4S2/c1-6-10-14-18-22-26-52-85-67-38-30-63(31-39-67)73(64-32-40-68(41-33-64)86-53-27-23-19-15-11-7-2)57-71-46-48-79(89-71)75-59-77-78(84(61-83-77)81-56-62(5)50-51-82-81)60-76(75)80-49-47-72(90-80)58-74(65-34-42-69(43-35-65)87-54-28-24-20-16-12-8-3)66-36-44-70(45-37-66)88-55-29-25-21-17-13-9-4/h30-51,56-61H,6-29,52-55H2,1-5H3.
What are the key properties of 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole?
5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole has a molecular weight of 1242.83 g/mol, XLogP of 24.32, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[5-[2,2-bis(4-octoxyphenyl)ethenyl]thiophen-2-yl]-1-(4-methyl-2-pyridinyl)benzimidazole is sourced from PubChem (CID 139262067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).