7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)

C44H60F12N8O12S4 — CID 139149682

IUPAC7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(CN2CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCCN(Cc3ccccn3)CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCC2)nc1
InChIInChI=1S/C40H56N8.4CHF3O3S/c1-3-23-45-39(9-1)33-47-25-5-19-41-29-35-11-15-37(16-12-35)31-43-21-7-27-48(34-40-10-2-4-24-46-40)28-8-22-44-32-38-17-13-36(14-18-38)30-42-20-6-26-47;4*2-1(3,4)8(5,6)7/h1-4,9-18,23-24,41-44H,5-8,19-22,25-34H2;4*(H,5,6,7)
InChIKeyXWAHQFSHYMPJLZ-UHFFFAOYSA-N
MW1249.25 g/mol
LogP1.21
Rot. Bonds4

About 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)

7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) (PubChem CID 139149682) has the molecular formula C44H60F12N8O12S4 and a molecular weight of 1249.25 g/mol. Its IUPAC name is 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Name7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)
PubChem CID139149682
Molecular FormulaC44H60F12N8O12S4
Molecular Weight1249.25 g/mol
Exact Mass1248.30
IUPAC Name7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(CN2CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCCN(Cc3ccccn3)CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCC2)nc1
InChIInChI=1S/C40H56N8.4CHF3O3S/c1-3-23-45-39(9-1)33-47-25-5-19-41-29-35-11-15-37(16-12-35)31-43-21-7-27-48(34-40-10-2-4-24-46-40)28-8-22-44-32-38-17-13-36(14-18-38)30-42-20-6-26-47;4*2-1(3,4)8(5,6)7/h1-4,9-18,23-24,41-44H,5-8,19-22,25-34H2;4*(H,5,6,7)
InChIKeyXWAHQFSHYMPJLZ-UHFFFAOYSA-N
XLogP1.21
TPSA327.50 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.25
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

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CID 503778
N-(2-pyridinylmethyl)-N-{4-[4,7,10,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-4-ylmethyl]benzyl}amine
CID 503781
N-(2-pyridylmethyl)-1-[4-(4,7,10,15-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-ylmethyl)phenyl]methanamine
CID 45486368
N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155516626
N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-4-pyridinyl]methanamine
CID 155519564
N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155529357
N,N-bis(pyridin-2-ylmethyl)-1-[3-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155534602
N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine
CID 155545664
N,N-bis(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
CID 155546536
N,N-bis(pyridin-2-ylmethyl)-1-[6-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]-3-pyridinyl]methanamine
CID 155546551
N,N-bis(pyridin-2-ylmethyl)-1-[4-[2-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155548895
N,N-bis(pyridin-2-ylmethyl)-1-[4-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
CID 155562602

Frequently Asked Questions

What is the IUPAC name of 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) (CID 139149682) is 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(CN2CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCCN(Cc3ccccn3)CCC[NH2+]Cc3ccc(cc3)C[NH2+]CCC2)nc1.
What is the InChIKey of 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)?
The InChIKey is XWAHQFSHYMPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8.4CHF3O3S/c1-3-23-45-39(9-1)33-47-25-5-19-41-29-35-11-15-37(16-12-35)31-43-21-7-27-48(34-40-10-2-4-24-46-40)28-8-22-44-32-38-17-13-36(14-18-38)30-42-20-6-26-47;4*2-1(3,4)8(5,6)7/h1-4,9-18,23-24,41-44H,5-8,19-22,25-34H2;4*(H,5,6,7).
What are the key properties of 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate)?
7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1249.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(pyridin-2-ylmethyl)-7,22-diaza-3,11,18,26-tetrazoniatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaene;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139149682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).