2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C45H55BrN8O2Si — CID 159757330

About 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 159757330) has the molecular formula C45H55BrN8O2Si and a molecular weight of 847.98 g/mol. Its IUPAC name is 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
• PubChem CID: 159757330
• Molecular Formula: C45H55BrN8O2Si
• Molecular Weight: 847.98 g/mol
• Exact Mass: 846.34
• IUPAC Name: 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
• SMILES: Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]c(Br)cc3n12.Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)n12
• InChI: InChI=1S/C27H38N4OSi.C18H17BrN4O/c1-17(2)33(18(3)4,19(5)6)30-15-14-23-26(30)28-16-24-25(29-20(7)31(23)24)21-10-12-22(13-11-21)27(8,9)32;1-10-21-16(11-4-6-12(7-5-11)18(2,3)24)14-9-20-17-13(23(10)14)8-15(19)22-17/h10-19,32H,1-9H3;4-9,22,24H,1-3H3
• InChIKey: NEKYNIRMNFKWSA-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 121.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.98
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 159757330) is 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3[nH]c(Br)cc3n12.Cc1nc(-c2ccc(C(C)(C)O)cc2)c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)n12.

What is the InChIKey of 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

The InChIKey is NEKYNIRMNFKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4OSi.C18H17BrN4O/c1-17(2)33(18(3)4,19(5)6)30-15-14-23-26(30)28-16-24-25(29-20(7)31(23)24)21-10-12-22(13-11-21)27(8,9)32;1-10-21-16(11-4-6-12(7-5-11)18(2,3)24)14-9-20-17-13(23(10)14)8-15(19)22-17/h10-19,32H,1-9H3;4-9,22,24H,1-3H3.

What are the key properties of 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?

2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 847.98 g/mol, XLogP of 11.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromo-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol;2-[4-[12-methyl-5-tri(propan-2-yl)silyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 159757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).