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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine

C102H105BBrN15O6 — CID 159359334

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine (PubChem CID 159359334) has the molecular formula C102H105BBrN15O6 and a molecular weight of 1727.78 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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine.

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine
• PubChem CID: 159359334
• Molecular Formula: C102H105BBrN15O6
• Molecular Weight: 1727.78 g/mol
• Exact Mass: 1725.76
• 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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine
• SMILES: Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.C.C.C[C@H](N)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C33H31N5O2.C28H23N5.C20H13BrN4.C19H30BNO4.2CH4/c1-21(35-32(39)40-33(2,3)4)22-16-18-24(19-17-22)29-28(23-11-6-5-7-12-23)37-31-25-13-8-9-14-26(25)36-30-27(38(29)31)15-10-20-34-30;1-18(29)19-13-15-21(16-14-19)26-25(20-8-3-2-4-9-20)32-28-22-10-5-6-11-23(22)31-27-24(33(26)28)12-7-17-30-27;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;1-13(21-16(22)23-17(2,3)4)14-9-11-15(12-10-14)20-24-18(5,6)19(7,8)25-20;;/h5-21H,1-4H3,(H,34,36)(H,35,39);2-18H,29H2,1H3,(H,30,31);1-12H,(H,22,23);9-13H,1-8H3,(H,21,22);2*1H4/t21-;18-;;13-;;/m00.0../s1
• InChIKey: LIIHCGUJHALGBW-XZJBQKERSA-N
• XLogP: 24.52
• TPSA: 249.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.78
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine?

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine (CID 159359334) 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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine.

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine?

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine is Brc1c(-c2ccccc2)nc2n1-c1cccnc1Nc1ccccc1-2.C.C.C[C@H](N)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.C[C@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine?

The InChIKey is LIIHCGUJHALGBW-XZJBQKERSA-N. The full InChI is InChI=1S/C33H31N5O2.C28H23N5.C20H13BrN4.C19H30BNO4.2CH4/c1-21(35-32(39)40-33(2,3)4)22-16-18-24(19-17-22)29-28(23-11-6-5-7-12-23)37-31-25-13-8-9-14-26(25)36-30-27(38(29)31)15-10-20-34-30;1-18(29)19-13-15-21(16-14-19)26-25(20-8-3-2-4-9-20)32-28-22-10-5-6-11-23(22)31-27-24(33(26)28)12-7-17-30-27;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;1-13(21-16(22)23-17(2,3)4)14-9-11-15(12-10-14)20-24-18(5,6)19(7,8)25-20;;/h5-21H,1-4H3,(H,34,36)(H,35,39);2-18H,29H2,1H3,(H,30,31);1-12H,(H,22,23);9-13H,1-8H3,(H,21,22);2*1H4/t21-;18-;;13-;;/m00.0../s1.

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine?

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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine has a molecular weight of 1727.78 g/mol, XLogP of 24.52, 11 rotatable bonds, 6 hydrogen bond donors, and 19 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-[(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;methane;(1S)-1-[4-(4-phenyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]ethanamine is sourced from PubChem (CID 159359334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).