2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate

C35H40F6N4O5 — CID 73347419

IUPAC2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESO.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1
InChIInChI=1S/C31H36N4.2C2HF3O2.H2O/c1-6-18-34-20-16-28(26-8-2-4-10-30(26)34)32-22-24-12-14-25(15-13-24)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31;2*3-2(4,5)1(6)7;/h2-5,8-11,16-17,20-21,24-25H,1,6-7,12-15,18-19,22-23H2;2*(H,6,7);1H2/b32-28-,33-29+;;;
InChIKeyPYGHYBCJLPBFLK-ZCKITIGBSA-N
MW710.72 g/mol
LogP3.85
Rot. Bonds

About 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate

2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73347419) has the molecular formula C35H40F6N4O5 and a molecular weight of 710.72 g/mol. Its IUPAC name is 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73347419
Molecular FormulaC35H40F6N4O5
Molecular Weight710.72 g/mol
Exact Mass710.29
IUPAC Name2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESO.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1
InChIInChI=1S/C31H36N4.2C2HF3O2.H2O/c1-6-18-34-20-16-28(26-8-2-4-10-30(26)34)32-22-24-12-14-25(15-13-24)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31;2*3-2(4,5)1(6)7;/h2-5,8-11,16-17,20-21,24-25H,1,6-7,12-15,18-19,22-23H2;2*(H,6,7);1H2/b32-28-,33-29+;;;
InChIKeyPYGHYBCJLPBFLK-ZCKITIGBSA-N
XLogP3.85
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73347419) is 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate is O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCC2CCC(CC2)CN1.
What is the InChIKey of 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is PYGHYBCJLPBFLK-ZCKITIGBSA-N. The full InChI is InChI=1S/C31H36N4.2C2HF3O2.H2O/c1-6-18-34-20-16-28(26-8-2-4-10-30(26)34)32-22-24-12-14-25(15-13-24)23-33-29-17-21-35(19-7-1)31-11-5-3-9-27(29)31;2*3-2(4,5)1(6)7;/h2-5,8-11,16-17,20-21,24-25H,1,6-7,12-15,18-19,22-23H2;2*(H,6,7);1H2/b32-28-,33-29+;;;.
What are the key properties of 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate?
2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 710.72 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73347419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).