4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane

C36H60Br2N8 — CID 166072778

IUPAC4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
SMILESCN1CCN(C)CCN2CCN(C)CCN(Cc3ccc(Br)cc3)CCN(CC1)CCN(C)CCN(Cc1ccc(Br)cc1)CC2
InChIInChI=1S/C36H60Br2N8/c1-39-13-14-40(2)16-22-44-24-18-42(4)20-25-45(31-33-5-9-35(37)10-6-33)29-27-43(21-15-39)23-17-41(3)19-26-46(30-28-44)32-34-7-11-36(38)12-8-34/h5-12H,13-32H2,1-4H3
InChIKeyGSXPDEBLSIYCJC-UHFFFAOYSA-N
MW764.74 g/mol
LogP3.87
Rot. Bonds4

About 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane

4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane (PubChem CID 166072778) has the molecular formula C36H60Br2N8 and a molecular weight of 764.74 g/mol. Its IUPAC name is 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane.

Molecular Properties

Compound Name4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
PubChem CID166072778
Molecular FormulaC36H60Br2N8
Molecular Weight764.74 g/mol
Exact Mass762.33
IUPAC Name4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
SMILESCN1CCN(C)CCN2CCN(C)CCN(Cc3ccc(Br)cc3)CCN(CC1)CCN(C)CCN(Cc1ccc(Br)cc1)CC2
InChIInChI=1S/C36H60Br2N8/c1-39-13-14-40(2)16-22-44-24-18-42(4)20-25-45(31-33-5-9-35(37)10-6-33)29-27-43(21-15-39)23-17-41(3)19-26-46(30-28-44)32-34-7-11-36(38)12-8-34/h5-12H,13-32H2,1-4H3
InChIKeyGSXPDEBLSIYCJC-UHFFFAOYSA-N
XLogP3.87
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142762161
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847697
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051

Frequently Asked Questions

What is the IUPAC name of 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The IUPAC name of 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane (CID 166072778) is 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane.
What is the SMILES notation for 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The canonical SMILES for 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane is CN1CCN(C)CCN2CCN(C)CCN(Cc3ccc(Br)cc3)CCN(CC1)CCN(C)CCN(Cc1ccc(Br)cc1)CC2.
What is the InChIKey of 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
The InChIKey is GSXPDEBLSIYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60Br2N8/c1-39-13-14-40(2)16-22-44-24-18-42(4)20-25-45(31-33-5-9-35(37)10-6-33)29-27-43(21-15-39)23-17-41(3)19-26-46(30-28-44)32-34-7-11-36(38)12-8-34/h5-12H,13-32H2,1-4H3.
What are the key properties of 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane?
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane has a molecular weight of 764.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane is sourced from PubChem (CID 166072778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).