1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C52H48F4N4 — CID 102429157

IUPAC1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESFc1cc(F)cc(CN2CCN(Cc3c4ccccc4cc4ccccc34)CCN(Cc3cc(F)cc(F)c3)CCN(Cc3c4ccccc4cc4ccccc34)CC2)c1
InChIInChI=1S/C52H48F4N4/c53-43-25-37(26-44(54)31-43)33-57-17-21-59(35-51-47-13-5-1-9-39(47)29-40-10-2-6-14-48(40)51)22-18-58(34-38-27-45(55)32-46(56)28-38)20-24-60(23-19-57)36-52-49-15-7-3-11-41(49)30-42-12-4-8-16-50(42)52/h1-16,25-32H,17-24,33-36H2
InChIKeyAVOIBDIXYZHBHR-UHFFFAOYSA-N
MW804.98 g/mol
LogP11.18
Rot. Bonds8

About 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane

1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 102429157) has the molecular formula C52H48F4N4 and a molecular weight of 804.98 g/mol. Its IUPAC name is 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID102429157
Molecular FormulaC52H48F4N4
Molecular Weight804.98 g/mol
Exact Mass804.38
IUPAC Name1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESFc1cc(F)cc(CN2CCN(Cc3c4ccccc4cc4ccccc34)CCN(Cc3cc(F)cc(F)c3)CCN(Cc3c4ccccc4cc4ccccc34)CC2)c1
InChIInChI=1S/C52H48F4N4/c53-43-25-37(26-44(54)31-43)33-57-17-21-59(35-51-47-13-5-1-9-39(47)29-40-10-2-6-14-48(40)51)22-18-58(34-38-27-45(55)32-46(56)28-38)20-24-60(23-19-57)36-52-49-15-7-3-11-41(49)30-42-12-4-8-16-50(42)52/h1-16,25-32H,17-24,33-36H2
InChIKeyAVOIBDIXYZHBHR-UHFFFAOYSA-N
XLogP11.18
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 102429157) is 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane is Fc1cc(F)cc(CN2CCN(Cc3c4ccccc4cc4ccccc34)CCN(Cc3cc(F)cc(F)c3)CCN(Cc3c4ccccc4cc4ccccc34)CC2)c1.
What is the InChIKey of 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is AVOIBDIXYZHBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F4N4/c53-43-25-37(26-44(54)31-43)33-57-17-21-59(35-51-47-13-5-1-9-39(47)29-40-10-2-6-14-48(40)51)22-18-58(34-38-27-45(55)32-46(56)28-38)20-24-60(23-19-57)36-52-49-15-7-3-11-41(49)30-42-12-4-8-16-50(42)52/h1-16,25-32H,17-24,33-36H2.
What are the key properties of 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 804.98 g/mol, XLogP of 11.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 102429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).