5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine

C54H54N4O2 — CID 76697596

IUPAC5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine
SMILESc1ccc(N(c2ccccc2)C2CC3OC4CC(N(c5ccccc5)c5ccccc5)CC5C6CC(N(c7ccccc7)c7ccccc7)CC7OC(C2)C3N(C45)C76)cc1
InChIInChI=1S/C54H54N4O2/c1-7-19-37(20-8-1)55(38-21-9-2-10-22-38)43-31-46-47-32-44(56(39-23-11-3-12-24-39)40-25-13-4-14-26-40)34-49-53(47)58-52(46)48(33-43)59-50-35-45(36-51(60-49)54(50)58)57(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,43-54H,31-36H2
InChIKeyKEPNEEZQWTWUGB-UHFFFAOYSA-N
MW791.05 g/mol
LogP11.18
Rot. Bonds9

About 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine

5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine (PubChem CID 76697596) has the molecular formula C54H54N4O2 and a molecular weight of 791.05 g/mol. Its IUPAC name is 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine.

Molecular Properties

Compound Name5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine
PubChem CID76697596
Molecular FormulaC54H54N4O2
Molecular Weight791.05 g/mol
Exact Mass790.42
IUPAC Name5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine
SMILESc1ccc(N(c2ccccc2)C2CC3OC4CC(N(c5ccccc5)c5ccccc5)CC5C6CC(N(c7ccccc7)c7ccccc7)CC7OC(C2)C3N(C45)C76)cc1
InChIInChI=1S/C54H54N4O2/c1-7-19-37(20-8-1)55(38-21-9-2-10-22-38)43-31-46-47-32-44(56(39-23-11-3-12-24-39)40-25-13-4-14-26-40)34-49-53(47)58-52(46)48(33-43)59-50-35-45(36-51(60-49)54(50)58)57(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,43-54H,31-36H2
InChIKeyKEPNEEZQWTWUGB-UHFFFAOYSA-N
XLogP11.18
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.05
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine?
The IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine (CID 76697596) is 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine.
What is the SMILES notation for 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine?
The canonical SMILES for 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine is c1ccc(N(c2ccccc2)C2CC3OC4CC(N(c5ccccc5)c5ccccc5)CC5C6CC(N(c7ccccc7)c7ccccc7)CC7OC(C2)C3N(C45)C76)cc1.
What is the InChIKey of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine?
The InChIKey is KEPNEEZQWTWUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O2/c1-7-19-37(20-8-1)55(38-21-9-2-10-22-38)43-31-46-47-32-44(56(39-23-11-3-12-24-39)40-25-13-4-14-26-40)34-49-53(47)58-52(46)48(33-43)59-50-35-45(36-51(60-49)54(50)58)57(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30,43-54H,31-36H2.
What are the key properties of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine?
5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine has a molecular weight of 791.05 g/mol, XLogP of 11.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-dioxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosane-5,11,17-triamine is sourced from PubChem (CID 76697596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).