5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine

C55H38N4O — CID 71211307

IUPAC5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)cc5c6cc(N(c7ccccc7)c7ccccc7)cc(c6n-4c25)C3)cc1
InChIInChI=1S/C55H38N4O/c1-7-19-40(20-8-1)56(41-21-9-2-10-22-41)46-32-38-31-39-33-47(57(42-23-11-3-12-24-42)43-25-13-4-14-26-43)36-51-54(39)59-53(38)49(34-46)50-35-48(37-52(60-51)55(50)59)58(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30,32-37H,31H2
InChIKeyMTMPGGGEAJNNMH-UHFFFAOYSA-N
MW770.94 g/mol
LogP15.20
Rot. Bonds9

About 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine

5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine (PubChem CID 71211307) has the molecular formula C55H38N4O and a molecular weight of 770.94 g/mol. Its IUPAC name is 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine.

Molecular Properties

Compound Name5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
PubChem CID71211307
Molecular FormulaC55H38N4O
Molecular Weight770.94 g/mol
Exact Mass770.30
IUPAC Name5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)cc5c6cc(N(c7ccccc7)c7ccccc7)cc(c6n-4c25)C3)cc1
InChIInChI=1S/C55H38N4O/c1-7-19-40(20-8-1)56(41-21-9-2-10-22-41)46-32-38-31-39-33-47(57(42-23-11-3-12-24-42)43-25-13-4-14-26-43)36-51-54(39)59-53(38)49(34-46)50-35-48(37-52(60-51)55(50)59)58(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30,32-37H,31H2
InChIKeyMTMPGGGEAJNNMH-UHFFFAOYSA-N
XLogP15.20
TPSA23.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-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-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The IUPAC name of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine (CID 71211307) is 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-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-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The canonical SMILES for 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)cc5c6cc(N(c7ccccc7)c7ccccc7)cc(c6n-4c25)C3)cc1.
What is the InChIKey of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
The InChIKey is MTMPGGGEAJNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4O/c1-7-19-40(20-8-1)56(41-21-9-2-10-22-41)46-32-38-31-39-33-47(57(42-23-11-3-12-24-42)43-25-13-4-14-26-43)36-51-54(39)59-53(38)49(34-46)50-35-48(37-52(60-51)55(50)59)58(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30,32-37H,31H2.
What are the key properties of 5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine?
5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine has a molecular weight of 770.94 g/mol, XLogP of 15.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-oxa-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine is sourced from PubChem (CID 71211307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).