bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate

C44H52N6O — CID 3047522

IUPACbis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate
SMILESO.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1
InChIInChI=1S/2C22H25N3.H2O/c2*1-2-6-17(7-3-1)10-11-24-12-13-25-16-22-20(14-18(25)15-24)19-8-4-5-9-21(19)23-22;/h2*1-9,18,23H,10-16H2;1H2
InChIKeyJXZPYNBSUAJWRL-UHFFFAOYSA-N
MW680.94 g/mol
LogP6.08
Rot. Bonds6

About bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate

bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate (PubChem CID 3047522) has the molecular formula C44H52N6O and a molecular weight of 680.94 g/mol. Its IUPAC name is bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate.

Molecular Properties

Compound Namebis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate
PubChem CID3047522
Molecular FormulaC44H52N6O
Molecular Weight680.94 g/mol
Exact Mass680.42
IUPAC Namebis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate
SMILESO.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1
InChIInChI=1S/2C22H25N3.H2O/c2*1-2-6-17(7-3-1)10-11-24-12-13-25-16-22-20(14-18(25)15-24)19-8-4-5-9-21(19)23-22;/h2*1-9,18,23H,10-16H2;1H2
InChIKeyJXZPYNBSUAJWRL-UHFFFAOYSA-N
XLogP6.08
TPSA76.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate?
The IUPAC name of bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate (CID 3047522) is bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate.
What is the SMILES notation for bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate?
The canonical SMILES for bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate is O.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1.c1ccc(CCN2CCN3Cc4[nH]c5ccccc5c4CC3C2)cc1.
What is the InChIKey of bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate?
The InChIKey is JXZPYNBSUAJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25N3.H2O/c2*1-2-6-17(7-3-1)10-11-24-12-13-25-16-22-20(14-18(25)15-24)19-8-4-5-9-21(19)23-22;/h2*1-9,18,23H,10-16H2;1H2.
What are the key properties of bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate?
bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate has a molecular weight of 680.94 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene);hydrate is sourced from PubChem (CID 3047522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).