10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate

C32H34Cl2F6N4O5 — CID 73348942

IUPAC10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESClc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30Cl2N4.2C2HF3O2.H2O/c29-21-7-9-23-25-11-17-33(27(23)19-21)15-5-2-6-16-34-18-12-26(32-14-4-1-3-13-31-25)24-10-8-22(30)20-28(24)34;2*3-2(4,5)1(6)7;/h7-12,17-20H,1-6,13-16H2;2*(H,6,7);1H2/b31-25+,32-26+;;;
InChIKeyVMYMFCSOBWBZQC-DHWQIPLESA-N
MW739.54 g/mol
LogP4.53
Rot. Bonds

About 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate

10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73348942) has the molecular formula C32H34Cl2F6N4O5 and a molecular weight of 739.54 g/mol. Its IUPAC name is 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73348942
Molecular FormulaC32H34Cl2F6N4O5
Molecular Weight739.54 g/mol
Exact Mass738.18
IUPAC Name10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESClc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30Cl2N4.2C2HF3O2.H2O/c29-21-7-9-23-25-11-17-33(27(23)19-21)15-5-2-6-16-34-18-12-26(32-14-4-1-3-13-31-25)24-10-8-22(30)20-28(24)34;2*3-2(4,5)1(6)7;/h7-12,17-20H,1-6,13-16H2;2*(H,6,7);1H2/b31-25+,32-26+;;;
InChIKeyVMYMFCSOBWBZQC-DHWQIPLESA-N
XLogP4.53
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73348942) is 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate is Clc1ccc2c3cc[n+](c2c1)CCCCC[n+]1ccc(c2ccc(Cl)cc21)NCCCCCN3.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is VMYMFCSOBWBZQC-DHWQIPLESA-N. The full InChI is InChI=1S/C28H30Cl2N4.2C2HF3O2.H2O/c29-21-7-9-23-25-11-17-33(27(23)19-21)15-5-2-6-16-34-18-12-26(32-14-4-1-3-13-31-25)24-10-8-22(30)20-28(24)34;2*3-2(4,5)1(6)7;/h7-12,17-20H,1-6,13-16H2;2*(H,6,7);1H2/b31-25+,32-26+;;;.
What are the key properties of 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 739.54 g/mol, XLogP of 4.53, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,26-dichloro-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73348942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).