(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane

C95H101B2Br3N22O8 — CID 158065118

About (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane

(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane (PubChem CID 158065118) has the molecular formula C95H101B2Br3N22O8 and a molecular weight of 1940.33 g/mol. Its IUPAC name is (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane.

Molecular Properties

• Compound Name: (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane
• PubChem CID: 158065118
• Molecular Formula: C95H101B2Br3N22O8
• Molecular Weight: 1940.33 g/mol
• Exact Mass: 1936.59
• IUPAC Name: (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane
• SMILES: BrB(Br)Br.C.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2.Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2.O=C1Nc2cccc(n2)-c2nncn2CCCCCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCCc2ccc(O)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C27H26N6O.C20H21N5O2.C20H21N5O.C19H19N5O2.C8H10BNO2.CH4.BBr3/c34-27-22-15-20(21-12-13-23(28-16-21)19-9-10-19)11-8-18(22)5-2-1-3-14-33-17-29-32-26(33)24-6-4-7-25(30-24)31-27;1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15;1-14-9-10-15-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(15)12-14;25-14-9-8-13-5-2-1-3-10-24-12-20-23-18(24)16-6-4-7-17(21-16)22-19(26)15(13)11-14;11-9(12)7-3-4-8(10-5-7)6-1-2-6;;2-1(3)4/h4,6-8,11-13,15-17,19H,1-3,5,9-10,14H2,(H,30,31,34);5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26);5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26);4,6-9,11-12,25H,1-3,5,10H2,(H,21,22,26);3-6,11-12H,1-2H2;1H4
• InChIKey: FLDACMWINAZJSU-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 386.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 5
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.33
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane?

The IUPAC name of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane (CID 158065118) is (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane.

What is the SMILES notation for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane?

The canonical SMILES for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane is BrB(Br)Br.C.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2.Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCC2.O=C1Nc2cccc(n2)-c2nncn2CCCCCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCCc2ccc(O)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane?

The InChIKey is FLDACMWINAZJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.C20H21N5O2.C20H21N5O.C19H19N5O2.C8H10BNO2.CH4.BBr3/c34-27-22-15-20(21-12-13-23(28-16-21)19-9-10-19)11-8-18(22)5-2-1-3-14-33-17-29-32-26(33)24-6-4-7-25(30-24)31-27;1-27-15-10-9-14-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(14)12-15;1-14-9-10-15-6-3-2-4-11-25-13-21-24-19(25)17-7-5-8-18(22-17)23-20(26)16(15)12-14;25-14-9-8-13-5-2-1-3-10-24-12-20-23-18(24)16-6-4-7-17(21-16)22-19(26)15(13)11-14;11-9(12)7-3-4-8(10-5-7)6-1-2-6;;2-1(3)4/h4,6-8,11-13,15-17,19H,1-3,5,9-10,14H2,(H,30,31,34);5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26);5,7-10,12-13H,2-4,6,11H2,1H3,(H,22,23,26);4,6-9,11-12,25H,1-3,5,10H2,(H,21,22,26);3-6,11-12H,1-2H2;1H4;.

What are the key properties of (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane?

(6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane has a molecular weight of 1940.33 g/mol, XLogP of 17.67, 5 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-hydroxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;15-methoxy-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-methyl-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;tribromoborane is sourced from PubChem (CID 158065118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).