1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C36H40N8O8 — CID 102293980

IUPAC1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C36H40N8O8/c45-41(46)33-9-1-29(2-10-33)25-37-17-19-38(26-30-3-11-34(12-4-30)42(47)48)21-23-40(28-32-7-15-36(16-8-32)44(51)52)24-22-39(20-18-37)27-31-5-13-35(14-6-31)43(49)50/h1-16H,17-28H2
InChIKeyDSQLXESGHFKRDP-UHFFFAOYSA-N
MW712.76 g/mol
LogP5.64
Rot. Bonds12

About 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 102293980) has the molecular formula C36H40N8O8 and a molecular weight of 712.76 g/mol. Its IUPAC name is 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID102293980
Molecular FormulaC36H40N8O8
Molecular Weight712.76 g/mol
Exact Mass712.30
IUPAC Name1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C36H40N8O8/c45-41(46)33-9-1-29(2-10-33)25-37-17-19-38(26-30-3-11-34(12-4-30)42(47)48)21-23-40(28-32-7-15-36(16-8-32)44(51)52)24-22-39(20-18-37)27-31-5-13-35(14-6-31)43(49)50/h1-16H,17-28H2
InChIKeyDSQLXESGHFKRDP-UHFFFAOYSA-N
XLogP5.64
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 23507712
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CID 787263
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 741023
3-methyl-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 102293980) is 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane is O=[N+]([O-])c1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is DSQLXESGHFKRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O8/c45-41(46)33-9-1-29(2-10-33)25-37-17-19-38(26-30-3-11-34(12-4-30)42(47)48)21-23-40(28-32-7-15-36(16-8-32)44(51)52)24-22-39(20-18-37)27-31-5-13-35(14-6-31)43(49)50/h1-16H,17-28H2.
What are the key properties of 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 712.76 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 102293980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).