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

C36H40F4N4 — CID 102293981

IUPAC1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESFc1ccc(CN2CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H40F4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2
InChIKeyZHXMCOYDMCSVOD-UHFFFAOYSA-N
MW604.74 g/mol
LogP6.57
Rot. Bonds8

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

1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 102293981) has the molecular formula C36H40F4N4 and a molecular weight of 604.74 g/mol. Its IUPAC name is 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID102293981
Molecular FormulaC36H40F4N4
Molecular Weight604.74 g/mol
Exact Mass604.32
IUPAC Name1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESFc1ccc(CN2CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H40F4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2
InChIKeyZHXMCOYDMCSVOD-UHFFFAOYSA-N
XLogP6.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
1-[(4-fluorophenyl)methyl]-4-methyliodanuidyl-1,4-diazepane
CID 168949910
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63343811
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 110932473

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 102293981) is 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane is Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is ZHXMCOYDMCSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2.
What are the key properties of 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 604.74 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 102293981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).