bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C86H97ClMoN18O14 — CID 157196396

About bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 157196396) has the molecular formula C86H97ClMoN18O14 and a molecular weight of 1738.23 g/mol. Its IUPAC name is bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

• Compound Name: bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• PubChem CID: 157196396
• Molecular Formula: C86H97ClMoN18O14
• Molecular Weight: 1738.23 g/mol
• Exact Mass: 1738.62
• IUPAC Name: bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• SMILES: COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C(=O)O)n3)CCN(Cc3cccc(C)n3)Cc3cccc(n3)C2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc(C(=O)O)n3)CC2)n1.O=C=O.O=C=O.[Mo].c1cc2nc(c1)CNCCCCCNC2
• InChI: InChI=1S/C33H37N7O4.C31H33N7O4.C12H19N3.C8H8ClNO2.2CO2.Mo/c1-24-7-3-8-25(34-24)20-39-17-15-38(19-28-11-5-13-30(36-28)32(41)42)16-18-40(22-27-10-4-9-26(21-39)35-27)23-29-12-6-14-31(37-29)33(43)44-2;39-30(40)28-11-4-9-26(34-28)19-36-14-16-37(18-23-6-1-2-13-32-23)20-24-7-3-8-25(33-24)21-38(17-15-36)22-27-10-5-12-29(35-27)31(41)42;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-12-8(11)7-4-2-3-6(5-9)10-7;2*2-1-3;/h3-14H,15-23H2,1-2H3,(H,41,42);1-13H,14-22H2,(H,39,40)(H,41,42);4-6,13-14H,1-3,7-10H2;2-4H,5H2,1H3
• InChIKey: IKLQMXZKJVVIGJ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 405.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.23
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The IUPAC name of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 157196396) is bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

What is the SMILES notation for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The canonical SMILES for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is COC(=O)c1cccc(CCl)n1.COC(=O)c1cccc(CN2CCN(Cc3cccc(C(=O)O)n3)CCN(Cc3cccc(C)n3)Cc3cccc(n3)C2)n1.O=C(O)c1cccc(CN2CCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc(C(=O)O)n3)CC2)n1.O=C=O.O=C=O.[Mo].c1cc2nc(c1)CNCCCCCNC2.

What is the InChIKey of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

The InChIKey is IKLQMXZKJVVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4.C31H33N7O4.C12H19N3.C8H8ClNO2.2CO2.Mo/c1-24-7-3-8-25(34-24)20-39-17-15-38(19-28-11-5-13-30(36-28)32(41)42)16-18-40(22-27-10-4-9-26(21-39)35-27)23-29-12-6-14-31(37-29)33(43)44-2;39-30(40)28-11-4-9-26(34-28)19-36-14-16-37(18-23-6-1-2-13-32-23)20-24-7-3-8-25(33-24)21-38(17-15-36)22-27-10-5-12-29(35-27)31(41)42;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-12-8(11)7-4-2-3-6(5-9)10-7;2*2-1-3;/h3-14H,15-23H2,1-2H3,(H,41,42);1-13H,14-22H2,(H,39,40)(H,41,42);4-6,13-14H,1-3,7-10H2;2-4H,5H2,1H3;;;.

What are the key properties of bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?

bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 1738.23 g/mol, XLogP of 8.65, 18 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 157196396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).