1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane

C35H42N4 — CID 139759933

IUPAC1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane
SMILESCN1CC(c2ccccc2)NCC(c2ccccc2)N(C)CC(c2ccccc2)N(C)CC1c1ccccc1
InChIInChI=1S/C35H42N4/c1-37-25-32(28-16-8-4-9-17-28)36-24-33(29-18-10-5-11-19-29)38(2)26-35(31-22-14-7-15-23-31)39(3)27-34(37)30-20-12-6-13-21-30/h4-23,32-36H,24-27H2,1-3H3
InChIKeyPIAXVJSLEUUZBE-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.35
Rot. Bonds4

About 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane

1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane (PubChem CID 139759933) has the molecular formula C35H42N4 and a molecular weight of 518.75 g/mol. Its IUPAC name is 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane
PubChem CID139759933
Molecular FormulaC35H42N4
Molecular Weight518.75 g/mol
Exact Mass518.34
IUPAC Name1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane
SMILESCN1CC(c2ccccc2)NCC(c2ccccc2)N(C)CC(c2ccccc2)N(C)CC1c1ccccc1
InChIInChI=1S/C35H42N4/c1-37-25-32(28-16-8-4-9-17-28)36-24-33(29-18-10-5-11-19-29)38(2)26-35(31-22-14-7-15-23-31)39(3)27-34(37)30-20-12-6-13-21-30/h4-23,32-36H,24-27H2,1-3H3
InChIKeyPIAXVJSLEUUZBE-UHFFFAOYSA-N
XLogP6.35
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 80696742
(2R,5S)-1-cyclopropyl-2-methyl-5-phenylpiperazine
CID 169115914
1,4-dimethyl-2-phenylpiperazine;hydroiodide
CID 168921950
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
acetic acid;2,5-diphenylpiperazine
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(2R,4R)-4-methyl-2-phenylpyrrolidine
CID 101063094
2-methyl-5-phenyl-1-(3,3,3-trifluoropropyl)piperazine
CID 64876492
1-(3-methoxypropyl)-5-phenyl-2-propan-2-ylpiperazine
CID 64877844
1-cyclopropyl-5-methyl-2-phenylpiperazine
CID 64954274
(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 90910840

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane (CID 139759933) is 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane is CN1CC(c2ccccc2)NCC(c2ccccc2)N(C)CC(c2ccccc2)N(C)CC1c1ccccc1.
What is the InChIKey of 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is PIAXVJSLEUUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4/c1-37-25-32(28-16-8-4-9-17-28)36-24-33(29-18-10-5-11-19-29)38(2)26-35(31-22-14-7-15-23-31)39(3)27-34(37)30-20-12-6-13-21-30/h4-23,32-36H,24-27H2,1-3H3.
What are the key properties of 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane?
1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 518.75 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 139759933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).