2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene

C28H21N3+2 — CID 160639332

IUPAC2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene
SMILESc1cc2c3c(c1)Cc1cccc4[n+]1C3(n1ccc3cccc(c31)C4)[n+]1ccccc1C2
InChIInChI=1S/C28H21N3/c1-2-14-29-23(10-1)16-20-7-4-8-21-17-24-11-5-12-25-18-22-9-3-6-19-13-15-30(27(19)22)28(29,26(20)21)31(24)25/h1-15H,16-18H2/q+2
InChIKeyQORKRBBWTJZWEP-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.68
Rot. Bonds

About 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene

2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene (PubChem CID 160639332) has the molecular formula C28H21N3+2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene.

Molecular Properties

Compound Name2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene
PubChem CID160639332
Molecular FormulaC28H21N3+2
Molecular Weight399.50 g/mol
Exact Mass399.17
IUPAC Name2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene
SMILESc1cc2c3c(c1)Cc1cccc4[n+]1C3(n1ccc3cccc(c31)C4)[n+]1ccccc1C2
InChIInChI=1S/C28H21N3/c1-2-14-29-23(10-1)16-20-7-4-8-21-17-24-11-5-12-25-18-22-9-3-6-19-13-15-30(27(19)22)28(29,26(20)21)31(24)25/h1-15H,16-18H2/q+2
InChIKeyQORKRBBWTJZWEP-UHFFFAOYSA-N
XLogP3.68
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene with MolForge

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Related Compounds

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CID 158508309
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CID 58640790
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Frequently Asked Questions

What is the IUPAC name of 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene?
The IUPAC name of 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene (CID 160639332) is 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene.
What is the SMILES notation for 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene?
The canonical SMILES for 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene is c1cc2c3c(c1)Cc1cccc4[n+]1C3(n1ccc3cccc(c31)C4)[n+]1ccccc1C2.
What is the InChIKey of 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene?
The InChIKey is QORKRBBWTJZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3/c1-2-14-29-23(10-1)16-20-7-4-8-21-17-24-11-5-12-25-18-22-9-3-6-19-13-15-30(27(19)22)28(29,26(20)21)31(24)25/h1-15H,16-18H2/q+2.
What are the key properties of 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene?
2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene has a molecular weight of 399.50 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aza-28,29-diazoniaoctacyclo[13.13.1.11,17.12,5.011,29.023,28.09,31.021,30]hentriaconta-3,5(31),6,8,11,13,15(29),17,19,21(30),23,25,27-tridecaene is sourced from PubChem (CID 160639332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).