15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene

C42H46N4+2 — CID 56979259

IUPAC15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
SMILESc1ccc(CN2CCCCCN(Cc3ccccc3)c3cc[n+](c4ccccc34)CCCCC[n+]3ccc2c2ccccc23)cc1
InChIInChI=1S/C42H46N4/c1-5-17-35(18-6-1)33-45-29-15-4-16-30-46(34-36-19-7-2-8-20-36)42-26-32-44(40-24-12-10-22-38(40)42)28-14-3-13-27-43-31-25-41(45)37-21-9-11-23-39(37)43/h1-2,5-12,17-26,31-32H,3-4,13-16,27-30,33-34H2/q+2
InChIKeyFJWFYTZWTDLHDG-UHFFFAOYSA-N
MW606.86 g/mol
LogP8.64
Rot. Bonds4

About 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene

15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene (PubChem CID 56979259) has the molecular formula C42H46N4+2 and a molecular weight of 606.86 g/mol. Its IUPAC name is 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene.

Molecular Properties

Compound Name15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
PubChem CID56979259
Molecular FormulaC42H46N4+2
Molecular Weight606.86 g/mol
Exact Mass606.37
IUPAC Name15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene
SMILESc1ccc(CN2CCCCCN(Cc3ccccc3)c3cc[n+](c4ccccc34)CCCCC[n+]3ccc2c2ccccc23)cc1
InChIInChI=1S/C42H46N4/c1-5-17-35(18-6-1)33-45-29-15-4-16-30-46(34-36-19-7-2-8-20-36)42-26-32-44(40-24-12-10-22-38(40)42)28-14-3-13-27-43-31-25-41(45)37-21-9-11-23-39(37)43/h1-2,5-12,17-26,31-32H,3-4,13-16,27-30,33-34H2/q+2
InChIKeyFJWFYTZWTDLHDG-UHFFFAOYSA-N
XLogP8.64
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene?
The IUPAC name of 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene (CID 56979259) is 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene.
What is the SMILES notation for 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene?
The canonical SMILES for 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene is c1ccc(CN2CCCCCN(Cc3ccccc3)c3cc[n+](c4ccccc34)CCCCC[n+]3ccc2c2ccccc23)cc1.
What is the InChIKey of 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene?
The InChIKey is FJWFYTZWTDLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4/c1-5-17-35(18-6-1)33-45-29-15-4-16-30-46(34-36-19-7-2-8-20-36)42-26-32-44(40-24-12-10-22-38(40)42)28-14-3-13-27-43-31-25-41(45)37-21-9-11-23-39(37)43/h1-2,5-12,17-26,31-32H,3-4,13-16,27-30,33-34H2/q+2.
What are the key properties of 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene?
15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene has a molecular weight of 606.86 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-dibenzyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene is sourced from PubChem (CID 56979259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).