3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

C70H67BBrN9O6 — CID 158229466

About 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene

3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (PubChem CID 158229466) has the molecular formula C70H67BBrN9O6 and a molecular weight of 1221.08 g/mol. Its IUPAC name is 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.

Molecular Properties

• Compound Name: 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
• PubChem CID: 158229466
• Molecular Formula: C70H67BBrN9O6
• Molecular Weight: 1221.08 g/mol
• Exact Mass: 1219.45
• IUPAC Name: 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene
• SMILES: Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1.CC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1
• InChI: InChI=1S/C30H24N4O.C20H30BNO5.C20H13BrN4/c1-30(18-35-19-30)22-15-13-21(14-16-22)27-26(20-8-3-2-4-9-20)33-29-23-10-5-6-11-24(23)32-28-25(34(27)29)12-7-17-31-28;1-17(2,3)25-16(23)22-20(12-24-13-20)14-8-10-15(11-9-14)21-26-18(4,5)19(6,7)27-21;21-18-17(13-7-2-1-3-8-13)24-20-14-9-4-5-10-15(14)23-19-16(25(18)20)11-6-12-22-19/h2-17H,18-19H2,1H3,(H,31,32);8-11H,12-13H2,1-7H3,(H,22,23);1-12H,(H,22,23)
• InChIKey: GEEULCSKIWVQIX-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 160.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.08
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?

The IUPAC name of 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene (CID 158229466) is 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene.

What is the SMILES notation for 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?

The canonical SMILES for 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1.CC1(c2ccc(-c3c(-c4ccccc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)COC1.

What is the InChIKey of 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?

The InChIKey is GEEULCSKIWVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O.C20H30BNO5.C20H13BrN4/c1-30(18-35-19-30)22-15-13-21(14-16-22)27-26(20-8-3-2-4-9-20)33-29-23-10-5-6-11-24(23)32-28-25(34(27)29)12-7-17-31-28;1-17(2,3)25-16(23)22-20(12-24-13-20)14-8-10-15(11-9-14)21-26-18(4,5)19(6,7)27-21;21-18-17(13-7-2-1-3-8-13)24-20-14-9-4-5-10-15(14)23-19-16(25(18)20)11-6-12-22-19/h2-17H,18-19H2,1H3,(H,31,32);8-11H,12-13H2,1-7H3,(H,22,23);1-12H,(H,22,23).

What are the key properties of 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene?

3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene has a molecular weight of 1221.08 g/mol, XLogP of 14.77, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]carbamate;3-[4-(3-methyloxetan-3-yl)phenyl]-4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene is sourced from PubChem (CID 158229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).