17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate

C38H38F6N4O5 — CID 73356541

IUPAC17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESO.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCC1CCC(CC1)CNc1cc[n+](c3ccccc13)C2
InChIInChI=1S/C34H34N4.2C2HF3O2.H2O/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31;2*3-2(4,5)1(6)7;/h1-11,16-20,25-26H,12-15,21-24H2;2*(H,6,7);1H2/b35-31-,36-32+;;;
InChIKeyDEFFXQDJDPANBD-WEEHLNPCSA-N
MW744.73 g/mol
LogP4.08
Rot. Bonds

About 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate

17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73356541) has the molecular formula C38H38F6N4O5 and a molecular weight of 744.73 g/mol. Its IUPAC name is 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73356541
Molecular FormulaC38H38F6N4O5
Molecular Weight744.73 g/mol
Exact Mass744.27
IUPAC Name17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESO.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCC1CCC(CC1)CNc1cc[n+](c3ccccc13)C2
InChIInChI=1S/C34H34N4.2C2HF3O2.H2O/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31;2*3-2(4,5)1(6)7;/h1-11,16-20,25-26H,12-15,21-24H2;2*(H,6,7);1H2/b35-31-,36-32+;;;
InChIKeyDEFFXQDJDPANBD-WEEHLNPCSA-N
XLogP4.08
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.73
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73356541) is 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate is O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCC1CCC(CC1)CNc1cc[n+](c3ccccc13)C2.
What is the InChIKey of 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is DEFFXQDJDPANBD-WEEHLNPCSA-N. The full InChI is InChI=1S/C34H34N4.2C2HF3O2.H2O/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31;2*3-2(4,5)1(6)7;/h1-11,16-20,25-26H,12-15,21-24H2;2*(H,6,7);1H2/b35-31-,36-32+;;;.
What are the key properties of 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate?
17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 744.73 g/mol, XLogP of 4.08, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10,12,14,16(36),25(33),26,28,30-tridecaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73356541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).