12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate

C40H36F6N4O7 — CID 73348941

IUPAC12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCOc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(OC)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H32N4O2.2C2HF3O2.H2O/c1-41-29-10-12-31-33-14-16-39(35(31)19-29)23-27-4-3-5-28(18-27)24-40-17-15-34(32-13-11-30(42-2)20-36(32)40)38-22-26-8-6-25(7-9-26)21-37-33;2*3-2(4,5)1(6)7;/h3-20H,21-24H2,1-2H3;2*(H,6,7);1H2/b37-33-,38-34+;;;
InChIKeyHVKCTJCZEVCUSC-GBJMTVQWSA-N
MW798.74 g/mol
LogP3.99
Rot. Bonds2

About 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate

12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73348941) has the molecular formula C40H36F6N4O7 and a molecular weight of 798.74 g/mol. Its IUPAC name is 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73348941
Molecular FormulaC40H36F6N4O7
Molecular Weight798.74 g/mol
Exact Mass798.25
IUPAC Name12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCOc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(OC)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H32N4O2.2C2HF3O2.H2O/c1-41-29-10-12-31-33-14-16-39(35(31)19-29)23-27-4-3-5-28(18-27)24-40-17-15-34(32-13-11-30(42-2)20-36(32)40)38-22-26-8-6-25(7-9-26)21-37-33;2*3-2(4,5)1(6)7;/h3-20H,21-24H2,1-2H3;2*(H,6,7);1H2/b37-33-,38-34+;;;
InChIKeyHVKCTJCZEVCUSC-GBJMTVQWSA-N
XLogP3.99
TPSA162.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.74
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73348941) is 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate is COc1ccc2c3cc[n+](c2c1)Cc1cccc(c1)C[n+]1ccc(c2ccc(OC)cc21)NCc1ccc(cc1)CN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is HVKCTJCZEVCUSC-GBJMTVQWSA-N. The full InChI is InChI=1S/C36H32N4O2.2C2HF3O2.H2O/c1-41-29-10-12-31-33-14-16-39(35(31)19-29)23-27-4-3-5-28(18-27)24-40-17-15-34(32-13-11-30(42-2)20-36(32)40)38-22-26-8-6-25(7-9-26)21-37-33;2*3-2(4,5)1(6)7;/h3-20H,21-24H2,1-2H3;2*(H,6,7);1H2/b37-33-,38-34+;;;.
What are the key properties of 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate?
12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 798.74 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,29-dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73348941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).