5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene

C57H62N4 — CID 102288272

IUPAC5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3nc(-c4ccccc4)n(Cc4ccccc4)c3cc2-c2cc3c(cc21)nc(-c1ccccc1)n3Cc1ccccc1
InChIInChI=1S/C57H62N4/c1-3-5-7-9-11-25-35-57(36-26-12-10-8-6-4-2)49-39-51-53(60(41-43-27-17-13-18-28-43)55(58-51)45-31-21-15-22-32-45)37-47(49)48-38-54-52(40-50(48)57)59-56(46-33-23-16-24-34-46)61(54)42-44-29-19-14-20-30-44/h13-24,27-34,37-40H,3-12,25-26,35-36,41-42H2,1-2H3
InChIKeyCMYVUCQZXANWMR-UHFFFAOYSA-N
MW803.15 g/mol
LogP15.58
Rot. Bonds20

About 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene

5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene (PubChem CID 102288272) has the molecular formula C57H62N4 and a molecular weight of 803.15 g/mol. Its IUPAC name is 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene.

Molecular Properties

Compound Name5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
PubChem CID102288272
Molecular FormulaC57H62N4
Molecular Weight803.15 g/mol
Exact Mass802.50
IUPAC Name5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3nc(-c4ccccc4)n(Cc4ccccc4)c3cc2-c2cc3c(cc21)nc(-c1ccccc1)n3Cc1ccccc1
InChIInChI=1S/C57H62N4/c1-3-5-7-9-11-25-35-57(36-26-12-10-8-6-4-2)49-39-51-53(60(41-43-27-17-13-18-28-43)55(58-51)45-31-21-15-22-32-45)37-47(49)48-38-54-52(40-50(48)57)59-56(46-33-23-16-24-34-46)61(54)42-44-29-19-14-20-30-44/h13-24,27-34,37-40H,3-12,25-26,35-36,41-42H2,1-2H3
InChIKeyCMYVUCQZXANWMR-UHFFFAOYSA-N
XLogP15.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.15
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The IUPAC name of 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene (CID 102288272) is 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene.
What is the SMILES notation for 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The canonical SMILES for 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene is CCCCCCCCC1(CCCCCCCC)c2cc3nc(-c4ccccc4)n(Cc4ccccc4)c3cc2-c2cc3c(cc21)nc(-c1ccccc1)n3Cc1ccccc1.
What is the InChIKey of 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
The InChIKey is CMYVUCQZXANWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N4/c1-3-5-7-9-11-25-35-57(36-26-12-10-8-6-4-2)49-39-51-53(60(41-43-27-17-13-18-28-43)55(58-51)45-31-21-15-22-32-45)37-47(49)48-38-54-52(40-50(48)57)59-56(46-33-23-16-24-34-46)61(54)42-44-29-19-14-20-30-44/h13-24,27-34,37-40H,3-12,25-26,35-36,41-42H2,1-2H3.
What are the key properties of 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene?
5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene has a molecular weight of 803.15 g/mol, XLogP of 15.58, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene is sourced from PubChem (CID 102288272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).