11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine

C44H42N6 — CID 136732292

IUPAC11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine
SMILESc1ccc(CN=C2Nc3ccccc3CCc3ccccc3NC(=NCc3ccccc3)Nc3ccccc3CCc3ccccc3N2)cc1
InChIInChI=1S/C44H42N6/c1-3-15-33(16-4-1)31-45-43-47-39-23-11-7-19-35(39)27-29-37-21-9-13-25-41(37)49-44(46-32-34-17-5-2-6-18-34)50-42-26-14-10-22-38(42)30-28-36-20-8-12-24-40(36)48-43/h1-26H,27-32H2,(H2,45,47,48)(H2,46,49,50)
InChIKeyLPXXOOIJZFYBBM-UHFFFAOYSA-N
MW654.86 g/mol
LogP9.73
Rot. Bonds4

About 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine

11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine (PubChem CID 136732292) has the molecular formula C44H42N6 and a molecular weight of 654.86 g/mol. Its IUPAC name is 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine.

Molecular Properties

Compound Name11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine
PubChem CID136732292
Molecular FormulaC44H42N6
Molecular Weight654.86 g/mol
Exact Mass654.35
IUPAC Name11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine
SMILESc1ccc(CN=C2Nc3ccccc3CCc3ccccc3NC(=NCc3ccccc3)Nc3ccccc3CCc3ccccc3N2)cc1
InChIInChI=1S/C44H42N6/c1-3-15-33(16-4-1)31-45-43-47-39-23-11-7-19-35(39)27-29-37-21-9-13-25-41(37)49-44(46-32-34-17-5-2-6-18-34)50-42-26-14-10-22-38(42)30-28-36-20-8-12-24-40(36)48-43/h1-26H,27-32H2,(H2,45,47,48)(H2,46,49,50)
InChIKeyLPXXOOIJZFYBBM-UHFFFAOYSA-N
XLogP9.73
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine with MolForge

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Related Compounds

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3,4-dihydro-1H-quinoline-2-thione
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Frequently Asked Questions

What is the IUPAC name of 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine?
The IUPAC name of 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine (CID 136732292) is 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine.
What is the SMILES notation for 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine?
The canonical SMILES for 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine is c1ccc(CN=C2Nc3ccccc3CCc3ccccc3NC(=NCc3ccccc3)Nc3ccccc3CCc3ccccc3N2)cc1.
What is the InChIKey of 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine?
The InChIKey is LPXXOOIJZFYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6/c1-3-15-33(16-4-1)31-45-43-47-39-23-11-7-19-35(39)27-29-37-21-9-13-25-41(37)49-44(46-32-34-17-5-2-6-18-34)50-42-26-14-10-22-38(42)30-28-36-20-8-12-24-40(36)48-43/h1-26H,27-32H2,(H2,45,47,48)(H2,46,49,50).
What are the key properties of 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine?
11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine has a molecular weight of 654.86 g/mol, XLogP of 9.73, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine is sourced from PubChem (CID 136732292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).