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

C76H88F8N8 — CID 139159419

IUPAC1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1.Cc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/2C38H44F4N4/c2*1-29-3-7-31(8-4-29)25-43-11-15-45(27-33-19-35(39)23-36(40)20-33)17-13-44(26-32-9-5-30(2)6-10-32)14-18-46(16-12-43)28-34-21-37(41)24-38(42)22-34/h2*3-10,19-24H,11-18,25-28H2,1-2H3
InChIKeyUGSOTHZSUISGSL-UHFFFAOYSA-N
MW1265.58 g/mol
LogP14.36
Rot. Bonds16

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

1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 139159419) has the molecular formula C76H88F8N8 and a molecular weight of 1265.58 g/mol. Its IUPAC name is 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID139159419
Molecular FormulaC76H88F8N8
Molecular Weight1265.58 g/mol
Exact Mass1264.70
IUPAC Name1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1.Cc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1
InChIInChI=1S/2C38H44F4N4/c2*1-29-3-7-31(8-4-29)25-43-11-15-45(27-33-19-35(39)23-36(40)20-33)17-13-44(26-32-9-5-30(2)6-10-32)14-18-46(16-12-43)28-34-21-37(41)24-38(42)22-34/h2*3-10,19-24H,11-18,25-28H2,1-2H3
InChIKeyUGSOTHZSUISGSL-UHFFFAOYSA-N
XLogP14.36
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.58
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 139159419) is 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane is Cc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1.Cc1ccc(CN2CCN(Cc3cc(F)cc(F)c3)CCN(Cc3ccc(C)cc3)CCN(Cc3cc(F)cc(F)c3)CC2)cc1.
What is the InChIKey of 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is UGSOTHZSUISGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H44F4N4/c2*1-29-3-7-31(8-4-29)25-43-11-15-45(27-33-19-35(39)23-36(40)20-33)17-13-44(26-32-9-5-30(2)6-10-32)14-18-46(16-12-43)28-34-21-37(41)24-38(42)22-34/h2*3-10,19-24H,11-18,25-28H2,1-2H3.
What are the key properties of 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 1265.58 g/mol, XLogP of 14.36, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 139159419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).