13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide

C26H26Br2N4 — CID 11766845

IUPAC13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2
InChIInChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)20-30-14-10-26(11-15-30)28-18-22-6-4-21(5-7-22)17-27-25-8-12-29(19-23)13-9-25;;/h1-16H,17-20H2;2*1H
InChIKeyPWFUPKSZVXCLNR-UHFFFAOYSA-N
MW554.33 g/mol
LogP-2.10
Rot. Bonds

About 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide

13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide (PubChem CID 11766845) has the molecular formula C26H26Br2N4 and a molecular weight of 554.33 g/mol. Its IUPAC name is 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide.

Molecular Properties

Compound Name13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide
PubChem CID11766845
Molecular FormulaC26H26Br2N4
Molecular Weight554.33 g/mol
Exact Mass552.05
IUPAC Name13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2
InChIInChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)20-30-14-10-26(11-15-30)28-18-22-6-4-21(5-7-22)17-27-25-8-12-29(19-23)13-9-25;;/h1-16H,17-20H2;2*1H
InChIKeyPWFUPKSZVXCLNR-UHFFFAOYSA-N
XLogP-2.10
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.33
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide?
The IUPAC name of 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide (CID 11766845) is 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide.
What is the SMILES notation for 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide?
The canonical SMILES for 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide is [Br-].[Br-].c1cc2cc(c1)C[n+]1ccc(cc1)NCc1ccc(cc1)CNc1cc[n+](cc1)C2.
What is the InChIKey of 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide?
The InChIKey is PWFUPKSZVXCLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)20-30-14-10-26(11-15-30)28-18-22-6-4-21(5-7-22)17-27-25-8-12-29(19-23)13-9-25;;/h1-16H,17-20H2;2*1H.
What are the key properties of 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide?
13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide has a molecular weight of 554.33 g/mol, XLogP of -2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,20-diaza-1,9-diazoniapentacyclo[19.2.2.29,12.215,18.13,7]triaconta-1(23),3(30),4,6,9(29),10,12(28),15,17,21,24,26-dodecaene dibromide is sourced from PubChem (CID 11766845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).