12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

C66H69N5O3 — CID 102023502

IUPAC12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESc1ccc2c(c1)CN(Cc1cccc3ccccc13)CCN1CCN(Cc3cccc4ccccc34)Cc3ccccc3OCCN(CCO2)CCOc2ccccc2CN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C66H69N5O3/c1-7-28-61-52(16-1)22-13-25-55(61)46-69-37-34-67-35-38-70(47-56-26-14-23-53-17-2-8-29-62(53)56)50-59-20-5-11-32-65(59)73-44-41-68(40-43-72-64-31-10-4-19-58(64)49-69)42-45-74-66-33-12-6-21-60(66)51-71(39-36-67)48-57-27-15-24-54-18-3-9-30-63(54)57/h1-33H,34-51H2
InChIKeyUPGPVZCBLIKEJC-UHFFFAOYSA-N
MW980.31 g/mol
LogP12.32
Rot. Bonds6

About 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (PubChem CID 102023502) has the molecular formula C66H69N5O3 and a molecular weight of 980.31 g/mol. Its IUPAC name is 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.

Molecular Properties

Compound Name12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
PubChem CID102023502
Molecular FormulaC66H69N5O3
Molecular Weight980.31 g/mol
Exact Mass979.54
IUPAC Name12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESc1ccc2c(c1)CN(Cc1cccc3ccccc13)CCN1CCN(Cc3cccc4ccccc34)Cc3ccccc3OCCN(CCO2)CCOc2ccccc2CN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C66H69N5O3/c1-7-28-61-52(16-1)22-13-25-55(61)46-69-37-34-67-35-38-70(47-56-26-14-23-53-17-2-8-29-62(53)56)50-59-20-5-11-32-65(59)73-44-41-68(40-43-72-64-31-10-4-19-58(64)49-69)42-45-74-66-33-12-6-21-60(66)51-71(39-36-67)48-57-27-15-24-54-18-3-9-30-63(54)57/h1-33H,34-51H2
InChIKeyUPGPVZCBLIKEJC-UHFFFAOYSA-N
XLogP12.32
TPSA43.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.31
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The IUPAC name of 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (CID 102023502) is 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.
What is the SMILES notation for 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The canonical SMILES for 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is c1ccc2c(c1)CN(Cc1cccc3ccccc13)CCN1CCN(Cc3cccc4ccccc34)Cc3ccccc3OCCN(CCO2)CCOc2ccccc2CN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The InChIKey is UPGPVZCBLIKEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69N5O3/c1-7-28-61-52(16-1)22-13-25-55(61)46-69-37-34-67-35-38-70(47-56-26-14-23-53-17-2-8-29-62(53)56)50-59-20-5-11-32-65(59)73-44-41-68(40-43-72-64-31-10-4-19-58(64)49-69)42-45-74-66-33-12-6-21-60(66)51-71(39-36-67)48-57-27-15-24-54-18-3-9-30-63(54)57/h1-33H,34-51H2.
What are the key properties of 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene has a molecular weight of 980.31 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18,39-tris(naphthalen-1-ylmethyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is sourced from PubChem (CID 102023502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).