1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane

C42H72N4 — CID 132917367

IUPAC1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1
InChIInChI=1S/C42H72N4/c1-39(2,3)35-25-33(26-36(29-35)40(4,5)6)31-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)32-34-27-37(41(7,8)9)30-38(28-34)42(10,11)12/h25-30H,15-24,31-32H2,1-14H3
InChIKeyQNFDYXKQXTVFBO-UHFFFAOYSA-N
MW633.07 g/mol
LogP8.84
Rot. Bonds4

About 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane

1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 132917367) has the molecular formula C42H72N4 and a molecular weight of 633.07 g/mol. Its IUPAC name is 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID132917367
Molecular FormulaC42H72N4
Molecular Weight633.07 g/mol
Exact Mass632.58
IUPAC Name1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1
InChIInChI=1S/C42H72N4/c1-39(2,3)35-25-33(26-36(29-35)40(4,5)6)31-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)32-34-27-37(41(7,8)9)30-38(28-34)42(10,11)12/h25-30H,15-24,31-32H2,1-14H3
InChIKeyQNFDYXKQXTVFBO-UHFFFAOYSA-N
XLogP8.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.07
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane (CID 132917367) is 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane is CN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is QNFDYXKQXTVFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N4/c1-39(2,3)35-25-33(26-36(29-35)40(4,5)6)31-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)32-34-27-37(41(7,8)9)30-38(28-34)42(10,11)12/h25-30H,15-24,31-32H2,1-14H3.
What are the key properties of 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane?
1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 633.07 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 132917367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).