2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate

C71H73N5O2 — CID 59227880

IUPAC2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C71H73N5O2/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75/h10-35,37,40,42-48,50,55,64,67H,9,36,38-39,41H2,1-8H3
InChIKeyOODWZDYWUGYZOB-UHFFFAOYSA-N
MW1028.40 g/mol
LogP16.84
Rot. Bonds16

About 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate

2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate (PubChem CID 59227880) has the molecular formula C71H73N5O2 and a molecular weight of 1028.40 g/mol. Its IUPAC name is 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate.

Molecular Properties

Compound Name2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
PubChem CID59227880
Molecular FormulaC71H73N5O2
Molecular Weight1028.40 g/mol
Exact Mass1027.58
IUPAC Name2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C71H73N5O2/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75/h10-35,37,40,42-48,50,55,64,67H,9,36,38-39,41H2,1-8H3
InChIKeyOODWZDYWUGYZOB-UHFFFAOYSA-N
XLogP16.84
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.40
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate with MolForge

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Related Compounds

Iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
CID 59227879
Iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
CID 59236796
Iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
CID 59399580
(2-Hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
CID 123414678
2-[3-[2-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-6-methyloctan-4-yl]phenyl]-7a-methyl-1-phenyl-3aH-benzimidazole
CID 163657512
Ethyl 3,3-bis(1-methyl-5-phenylindol-3-yl)butanoate
CID 170944045
2-(3-Pyridin-2-ylphenyl)ethyl 4-carbazol-9-yl-6-[4-[diphenyl-(2-pyridin-3-ylphenyl)silyl]phenyl]-2-ethylheptanoate
CID 57703349
2-(3-Pyridin-2-ylphenyl)ethyl 4-carbazol-9-yl-2-methylhexanoate
CID 58914269
2-(3-Pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
CID 59236797
(2-Ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
CID 140707929

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
The IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate (CID 59227880) is 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate.
What is the SMILES notation for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
The canonical SMILES for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate is CCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
The InChIKey is OODWZDYWUGYZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H73N5O2/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75/h10-35,37,40,42-48,50,55,64,67H,9,36,38-39,41H2,1-8H3.
What are the key properties of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate has a molecular weight of 1028.40 g/mol, XLogP of 16.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate is sourced from PubChem (CID 59227880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).