bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate

C165H126Br6I2N2O20Si3 — CID 159795859

About bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate

bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate (PubChem CID 159795859) has the molecular formula C165H126Br6I2N2O20Si3 and a molecular weight of 3274.31 g/mol. Its IUPAC name is bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate.

Molecular Properties

• Compound Name: bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate
• PubChem CID: 159795859
• Molecular Formula: C165H126Br6I2N2O20Si3
• Molecular Weight: 3274.31 g/mol
• Exact Mass: 3266.14
• IUPAC Name: bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate
• SMILES: Brc1cc(Br)cc(I)c1.C#Cc1cc(Br)cc(Br)c1.CCCOC(=O)c1ccc2c(c1)c1cc(CCC)ccc1n2-c1ccc(C#Cc2cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c2)cc1.CCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.C[Si](C)(C)C#Cc1cc(Br)cc(Br)c1.O=C=O.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
• InChI: InChI=1S/C72H41NO12.C43H45NO2Si2.C23H21IO2.C11H12Br2Si.C8H4Br2.C6H3Br2I.2CO2/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;1-9-11-33-16-20-41-39(30-33)40-31-37(43(45)46-24-10-2)17-21-42(40)44(41)38-18-14-32(15-19-38)12-13-34-27-35(22-25-47(3,4)5)29-36(28-34)23-26-48(6,7)8;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;1-14(2,3)5-4-9-6-10(12)8-11(13)7-9;1-2-6-3-7(9)5-8(10)4-6;7-4-1-5(8)3-6(9)2-4;2*2-1-3/h7-45H,(H,78,79)(H,80,81);14-21,27-31H,9-11,24H2,1-8H3;5-15H,3-4H2,1-2H3;6-8H,1-3H3;1,3-5H;1-3H
• InChIKey: NJDYOODCJSOXRU-UHFFFAOYSA-N
• XLogP: 40.00
• TPSA: 310.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3274.31
LogP ≤ 5	40.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?

The IUPAC name of bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate (CID 159795859) is bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate.

What is the SMILES notation for bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?

The canonical SMILES for bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate is Brc1cc(Br)cc(I)c1.C#Cc1cc(Br)cc(Br)c1.CCCOC(=O)c1ccc2c(c1)c1cc(CCC)ccc1n2-c1ccc(C#Cc2cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c2)cc1.CCOC(=O)c1ccc(-c2cc(I)cc(-c3ccc(CC)cc3)c2)cc1.C[Si](C)(C)C#Cc1cc(Br)cc(Br)c1.O=C=O.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 bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?

The InChIKey is NJDYOODCJSOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41NO12.C43H45NO2Si2.C23H21IO2.C11H12Br2Si.C8H4Br2.C6H3Br2I.2CO2/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;1-9-11-33-16-20-41-39(30-33)40-31-37(43(45)46-24-10-2)17-21-42(40)44(41)38-18-14-32(15-19-38)12-13-34-27-35(22-25-47(3,4)5)29-36(28-34)23-26-48(6,7)8;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;1-14(2,3)5-4-9-6-10(12)8-11(13)7-9;1-2-6-3-7(9)5-8(10)4-6;7-4-1-5(8)3-6(9)2-4;2*2-1-3/h7-45H,(H,78,79)(H,80,81);14-21,27-31H,9-11,24H2,1-8H3;5-15H,3-4H2,1-2H3;6-8H,1-3H3;1,3-5H;1-3H;;.

What are the key properties of bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate?

bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate has a molecular weight of 3274.31 g/mol, XLogP of 40.00, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;1,3-dibromo-5-ethynylbenzene;1,3-dibromo-5-iodobenzene;2-(3,5-dibromophenyl)ethynyl-trimethylsilane;ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate;propyl 9-[4-[2-[3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]-6-propylcarbazole-3-carboxylate is sourced from PubChem (CID 159795859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).