1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane

C88H84N4 — CID 132500241

IUPAC1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc2ccc3ccc(CCCCN4CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CC4)c4ccc(c1)c2c34
InChIInChI=1S/C88H84N4/c1(13-61-25-29-73-37-33-65-17-9-21-69-41-45-77(61)85(73)81(65)69)5-49-89-53-55-90(50-6-2-14-62-26-30-74-38-34-66-18-10-22-70-42-46-78(62)86(74)82(66)70)57-59-92(52-8-4-16-64-28-32-76-40-36-68-20-12-24-72-44-48-80(64)88(76)84(68)72)60-58-91(56-54-89)51-7-3-15-63-27-31-75-39-35-67-19-11-23-71-43-47-79(63)87(75)83(67)71/h9-12,17-48H,1-8,13-16,49-60H2
InChIKeyJUFATRMKACCZTL-UHFFFAOYSA-N
MW1197.67 g/mol
LogP20.89
Rot. Bonds20

About 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 132500241) has the molecular formula C88H84N4 and a molecular weight of 1197.67 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
PubChem CID132500241
Molecular FormulaC88H84N4
Molecular Weight1197.67 g/mol
Exact Mass1196.67
IUPAC Name1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
SMILESc1cc2ccc3ccc(CCCCN4CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CC4)c4ccc(c1)c2c34
InChIInChI=1S/C88H84N4/c1(13-61-25-29-73-37-33-65-17-9-21-69-41-45-77(61)85(73)81(65)69)5-49-89-53-55-90(50-6-2-14-62-26-30-74-38-34-66-18-10-22-70-42-46-78(62)86(74)82(66)70)57-59-92(52-8-4-16-64-28-32-76-40-36-68-20-12-24-72-44-48-80(64)88(76)84(68)72)60-58-91(56-54-89)51-7-3-15-63-27-31-75-39-35-67-19-11-23-71-43-47-79(63)87(75)83(67)71/h9-12,17-48H,1-8,13-16,49-60H2
InChIKeyJUFATRMKACCZTL-UHFFFAOYSA-N
XLogP20.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.67
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane (CID 132500241) is 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane is c1cc2ccc3ccc(CCCCN4CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CCN(CCCCc5ccc6ccc7cccc8ccc5c6c78)CC4)c4ccc(c1)c2c34.
What is the InChIKey of 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is JUFATRMKACCZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84N4/c1(13-61-25-29-73-37-33-65-17-9-21-69-41-45-77(61)85(73)81(65)69)5-49-89-53-55-90(50-6-2-14-62-26-30-74-38-34-66-18-10-22-70-42-46-78(62)86(74)82(66)70)57-59-92(52-8-4-16-64-28-32-76-40-36-68-20-12-24-72-44-48-80(64)88(76)84(68)72)60-58-91(56-54-89)51-7-3-15-63-27-31-75-39-35-67-19-11-23-71-43-47-79(63)87(75)83(67)71/h9-12,17-48H,1-8,13-16,49-60H2.
What are the key properties of 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 1197.67 g/mol, XLogP of 20.89, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 132500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).