carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate

C96H62INO16 — CID 159199680

IUPACcarbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.O=C=O.O=COc1ccc(-c2cc(C#Cc3cc(C#Cc4ccc(-n5c6ccc(OC=O)cc6c6cc(OC=O)ccc65)cc4)cc(C#Cc4cc(-c5ccc(OC=O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C72H41NO12.C23H21IO2.CO2/c74-42-82-63-23-17-54(18-24-63)60-36-50(34-58(38-60)52-9-13-56(14-10-52)71(78)79)5-3-48-31-47(2-1-46-7-21-62(22-8-46)73-69-29-27-65(84-44-76)40-67(69)68-41-66(85-45-77)28-30-70(68)73)32-49(33-48)4-6-51-35-59(53-11-15-57(16-12-53)72(80)81)39-61(37-51)55-19-25-64(26-20-55)83-43-75;1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2;2-1-3/h7-45H,(H,78,79)(H,80,81);5-15H,3-4H2,1-2H3;
InChIKeyKPCYXLBYGQMUNU-UHFFFAOYSA-N
MW1612.45 g/mol
LogP18.97
Rot. Bonds20

About carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate

carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate (PubChem CID 159199680) has the molecular formula C96H62INO16 and a molecular weight of 1612.45 g/mol. Its IUPAC name is carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate.

Molecular Properties

Compound Namecarbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
PubChem CID159199680
Molecular FormulaC96H62INO16
Molecular Weight1612.45 g/mol
Exact Mass1611.31
IUPAC Namecarbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.O=C=O.O=COc1ccc(-c2cc(C#Cc3cc(C#Cc4ccc(-n5c6ccc(OC=O)cc6c6cc(OC=O)ccc65)cc4)cc(C#Cc4cc(-c5ccc(OC=O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C72H41NO12.C23H21IO2.CO2/c74-42-82-63-23-17-54(18-24-63)60-36-50(34-58(38-60)52-9-13-56(14-10-52)71(78)79)5-3-48-31-47(2-1-46-7-21-62(22-8-46)73-69-29-27-65(84-44-76)40-67(69)68-41-66(85-45-77)28-30-70(68)73)32-49(33-48)4-6-51-35-59(53-11-15-57(16-12-53)72(80)81)39-61(37-51)55-19-25-64(26-20-55)83-43-75;1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2;2-1-3/h7-45H,(H,78,79)(H,80,81);5-15H,3-4H2,1-2H3;
InChIKeyKPCYXLBYGQMUNU-UHFFFAOYSA-N
XLogP18.97
TPSA245.17 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.45
LogP ≤ 518.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate with MolForge

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Related Compounds

3-[5-Methoxy-2-methyl-1-(4-phenylbenzoyl)indol-3-yl]propanoic acid
CID 11418515
4-[2-[1-(diphenylmethyl)-2-methyl-5-phenyl-1H-indol-3-yl]-ethoxy]benzoic acid
CID 11706512
9-[[4-(2-Carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445334
(2Z)-2-[[3-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]methylidene]butanoic acid
CID 71143546
4-[[acetyl-[(E)-3-[1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-5-phenylmethoxyindol-2-yl]-2-iodoprop-2-enoyl]amino]methyl]benzoic acid
CID 141994613
Methyl 4-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoate
CID 156877219
4-[1-(4-Fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]benzoic acid
CID 156877568
Benzyl 4-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5-phenylmethoxyindol-3-yl]benzoate
CID 156877596
4-[6-Fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755168
4-[5-Fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[5,6-Difluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755228
4-[5-Butoxy-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 169303397

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The IUPAC name of carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate (CID 159199680) is carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate.
What is the SMILES notation for carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The canonical SMILES for carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate is CCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.O=C=O.O=COc1ccc(-c2cc(C#Cc3cc(C#Cc4ccc(-n5c6ccc(OC=O)cc6c6cc(OC=O)ccc65)cc4)cc(C#Cc4cc(-c5ccc(OC=O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c3)cc(-c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
The InChIKey is KPCYXLBYGQMUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41NO12.C23H21IO2.CO2/c74-42-82-63-23-17-54(18-24-63)60-36-50(34-58(38-60)52-9-13-56(14-10-52)71(78)79)5-3-48-31-47(2-1-46-7-21-62(22-8-46)73-69-29-27-65(84-44-76)40-67(69)68-41-66(85-45-77)28-30-70(68)73)32-49(33-48)4-6-51-35-59(53-11-15-57(16-12-53)72(80)81)39-61(37-51)55-19-25-64(26-20-55)83-43-75;1-3-16-5-7-17(8-6-16)20-13-21(15-22(24)14-20)18-9-11-19(12-10-18)23(25)26-4-2;2-1-3/h7-45H,(H,78,79)(H,80,81);5-15H,3-4H2,1-2H3;.
What are the key properties of carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate?
carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate has a molecular weight of 1612.45 g/mol, XLogP of 18.97, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[3-[2-[3-[2-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]ethynyl]-5-[2-[4-(3,6-diformyloxycarbazol-9-yl)phenyl]ethynyl]phenyl]ethynyl]-5-(4-formyloxyphenyl)phenyl]benzoic acid;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate is sourced from PubChem (CID 159199680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).