12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine

C54H62BBrN12O2 — CID 158029458

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine (PubChem CID 158029458) has the molecular formula C54H62BBrN12O2 and a molecular weight of 1001.89 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine
• PubChem CID: 158029458
• Molecular Formula: C54H62BBrN12O2
• Molecular Weight: 1001.89 g/mol
• Exact Mass: 1000.44
• IUPAC Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.C.C.CCc1cc(N(CC)CC)ncc1-c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CCc1cc(N(CC)CC)ncc1B(O)O
• InChI: InChI=1S/C26H26N6.C15H9BrN4.C11H19BN2O2.2CH4/c1-4-17-11-25(32(5-2)6-3)29-15-22(17)19-10-21-20-12-23(18-8-7-9-27-13-18)28-16-24(20)31-26(21)30-14-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-4-9-7-11(14(5-2)6-3)13-8-10(9)12(15)16;;/h7-16H,4-6H2,1-3H3,(H,30,31);1-8H,(H,19,20);7-8,15-16H,4-6H2,1-3H3;2*1H4
• InChIKey: FGZSTUGZMCBZAO-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 181.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.89
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine?

The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine (CID 158029458) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine.

What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine?

The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.C.C.CCc1cc(N(CC)CC)ncc1-c1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CCc1cc(N(CC)CC)ncc1B(O)O.

What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine?

The InChIKey is FGZSTUGZMCBZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6.C15H9BrN4.C11H19BN2O2.2CH4/c1-4-17-11-25(32(5-2)6-3)29-15-22(17)19-10-21-20-12-23(18-8-7-9-27-13-18)28-16-24(20)31-26(21)30-14-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-4-9-7-11(14(5-2)6-3)13-8-10(9)12(15)16;;/h7-16H,4-6H2,1-3H3,(H,30,31);1-8H,(H,19,20);7-8,15-16H,4-6H2,1-3H3;2*1H4.

What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine has a molecular weight of 1001.89 g/mol, XLogP of 11.02, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;[6-(diethylamino)-4-ethyl-3-pyridinyl]boronic acid;methane;N,N,4-triethyl-5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)pyridin-2-amine is sourced from PubChem (CID 158029458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).