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;bis(2,2,2-trifluoroacetate)

C32H34F6N4O4 — CID 10372090

IUPAC15,21-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;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIInChI=1S/C28H32N4.2C2HF3O2/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;2*3-2(4,5)1(6)7/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*(H,6,7)/b29-25+,30-26+;;
InChIKeyULHSSUUXILBBGV-HPFWVBMWSA-N
MW652.64 g/mol
LogP4.04
Rot. Bonds

About 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;bis(2,2,2-trifluoroacetate)

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;bis(2,2,2-trifluoroacetate) (PubChem CID 10372090) has the molecular formula C32H34F6N4O4 and a molecular weight of 652.64 g/mol. Its IUPAC name is 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;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name15,21-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;bis(2,2,2-trifluoroacetate)
PubChem CID10372090
Molecular FormulaC32H34F6N4O4
Molecular Weight652.64 g/mol
Exact Mass652.25
IUPAC Name15,21-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;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIInChI=1S/C28H32N4.2C2HF3O2/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;2*3-2(4,5)1(6)7/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*(H,6,7)/b29-25+,30-26+;;
InChIKeyULHSSUUXILBBGV-HPFWVBMWSA-N
XLogP4.04
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 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;bis(2,2,2-trifluoroacetate) (CID 10372090) is 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;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 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;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 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;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1.
What is the InChIKey of 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;bis(2,2,2-trifluoroacetate)?
The InChIKey is ULHSSUUXILBBGV-HPFWVBMWSA-N. The full InChI is InChI=1S/C28H32N4.2C2HF3O2/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;2*3-2(4,5)1(6)7/h3-6,11-16,21-22H,1-2,7-10,17-20H2;2*(H,6,7)/b29-25+,30-26+;;.
What are the key properties of 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;bis(2,2,2-trifluoroacetate)?
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;bis(2,2,2-trifluoroacetate) has a molecular weight of 652.64 g/mol, XLogP of 4.04, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10372090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).