1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane

C30H48N4 — CID 11328765

IUPAC1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCC(C)(C)c1ccc(CN2CCNCCNCCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C30H48N4/c1-29(2,3)27-11-7-25(8-12-27)23-33-19-17-31-15-16-32-18-20-34(22-21-33)24-26-9-13-28(14-10-26)30(4,5)6/h7-14,31-32H,15-24H2,1-6H3
InChIKeySOTGVAPMKRKYLZ-UHFFFAOYSA-N
MW464.74 g/mol
LogP4.78
Rot. Bonds4

About 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane

1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 11328765) has the molecular formula C30H48N4 and a molecular weight of 464.74 g/mol. Its IUPAC name is 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID11328765
Molecular FormulaC30H48N4
Molecular Weight464.74 g/mol
Exact Mass464.39
IUPAC Name1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCC(C)(C)c1ccc(CN2CCNCCNCCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C30H48N4/c1-29(2,3)27-11-7-25(8-12-27)23-33-19-17-31-15-16-32-18-20-34(22-21-33)24-26-9-13-28(14-10-26)30(4,5)6/h7-14,31-32H,15-24H2,1-6H3
InChIKeySOTGVAPMKRKYLZ-UHFFFAOYSA-N
XLogP4.78
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.74
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 56888635
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336816
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
1-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]piperazine
CID 117389286
azane;1-benzylpiperazine
CID 174866973
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
CID 57372956

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 11328765) is 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane is CC(C)(C)c1ccc(CN2CCNCCNCCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is SOTGVAPMKRKYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4/c1-29(2,3)27-11-7-25(8-12-27)23-33-19-17-31-15-16-32-18-20-34(22-21-33)24-26-9-13-28(14-10-26)30(4,5)6/h7-14,31-32H,15-24H2,1-6H3.
What are the key properties of 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 464.74 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 11328765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).