1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)

C40H60F6N2O4 — CID 10372879

IUPAC1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C36H60N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h23-24,27-28,31-34H,1-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2
InChIKeyBTDPNUYYKWWHRW-UHFFFAOYSA-L
MW746.92 g/mol
LogP8.24
Rot. Bonds

About 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)

1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate) (PubChem CID 10372879) has the molecular formula C40H60F6N2O4 and a molecular weight of 746.92 g/mol. Its IUPAC name is 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)
PubChem CID10372879
Molecular FormulaC40H60F6N2O4
Molecular Weight746.92 g/mol
Exact Mass746.45
IUPAC Name1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C36H60N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h23-24,27-28,31-34H,1-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2
InChIKeyBTDPNUYYKWWHRW-UHFFFAOYSA-L
XLogP8.24
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate) (CID 10372879) is 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2.
What is the InChIKey of 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is BTDPNUYYKWWHRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H60N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h23-24,27-28,31-34H,1-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate)?
1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 746.92 g/mol, XLogP of 8.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10372879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).