2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid

C71H65N9O5S — CID 176978830

IUPAC2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid
SMILESCCn1c(-c2ccccc2-c2ccc(CCCn3c(-c4ccccc4-c4ccc(CCn5c(-c6ccccc6-c6ccc(C)cc6C)nc6cc(C(=O)NC)ccc65)cc4C)nc4cc(C(=O)NC)cnc43)cc2C)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C71H65N9O5S/c1-8-78-64-32-27-51(86(83,84)85)41-62(64)76-66(78)58-20-12-9-18-56(58)53-29-24-47(37-45(53)4)16-15-34-80-68(77-63-40-50(71(82)73-7)42-74-69(63)80)60-22-14-11-19-57(60)54-30-25-48(38-46(54)5)33-35-79-65-31-26-49(70(81)72-6)39-61(65)75-67(79)59-21-13-10-17-55(59)52-28-23-43(2)36-44(52)3/h9-14,17-32,36-42H,8,15-16,33-35H2,1-7H3,(H,72,81)(H,73,82)(H,83,84,85)
InChIKeyOCFHQNLJOCRVQE-UHFFFAOYSA-N
MW1156.43 g/mol
LogP14.23
Rot. Bonds17

About 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid

2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid (PubChem CID 176978830) has the molecular formula C71H65N9O5S and a molecular weight of 1156.43 g/mol. Its IUPAC name is 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid
PubChem CID176978830
Molecular FormulaC71H65N9O5S
Molecular Weight1156.43 g/mol
Exact Mass1155.48
IUPAC Name2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid
SMILESCCn1c(-c2ccccc2-c2ccc(CCCn3c(-c4ccccc4-c4ccc(CCn5c(-c6ccccc6-c6ccc(C)cc6C)nc6cc(C(=O)NC)ccc65)cc4C)nc4cc(C(=O)NC)cnc43)cc2C)nc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C71H65N9O5S/c1-8-78-64-32-27-51(86(83,84)85)41-62(64)76-66(78)58-20-12-9-18-56(58)53-29-24-47(37-45(53)4)16-15-34-80-68(77-63-40-50(71(82)73-7)42-74-69(63)80)60-22-14-11-19-57(60)54-30-25-48(38-46(54)5)33-35-79-65-31-26-49(70(81)72-6)39-61(65)75-67(79)59-21-13-10-17-55(59)52-28-23-43(2)36-44(52)3/h9-14,17-32,36-42H,8,15-16,33-35H2,1-7H3,(H,72,81)(H,73,82)(H,83,84,85)
InChIKeyOCFHQNLJOCRVQE-UHFFFAOYSA-N
XLogP14.23
TPSA178.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.43
LogP ≤ 514.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid?
The IUPAC name of 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid (CID 176978830) is 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid?
The canonical SMILES for 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid is CCn1c(-c2ccccc2-c2ccc(CCCn3c(-c4ccccc4-c4ccc(CCn5c(-c6ccccc6-c6ccc(C)cc6C)nc6cc(C(=O)NC)ccc65)cc4C)nc4cc(C(=O)NC)cnc43)cc2C)nc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid?
The InChIKey is OCFHQNLJOCRVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65N9O5S/c1-8-78-64-32-27-51(86(83,84)85)41-62(64)76-66(78)58-20-12-9-18-56(58)53-29-24-47(37-45(53)4)16-15-34-80-68(77-63-40-50(71(82)73-7)42-74-69(63)80)60-22-14-11-19-57(60)54-30-25-48(38-46(54)5)33-35-79-65-31-26-49(70(81)72-6)39-61(65)75-67(79)59-21-13-10-17-55(59)52-28-23-43(2)36-44(52)3/h9-14,17-32,36-42H,8,15-16,33-35H2,1-7H3,(H,72,81)(H,73,82)(H,83,84,85).
What are the key properties of 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid?
2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid has a molecular weight of 1156.43 g/mol, XLogP of 14.23, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid is sourced from PubChem (CID 176978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).