15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

About 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (PubChem CID 140920216) has the molecular formula C49H50N4O6 and a molecular weight of 790.96 g/mol. Its IUPAC name is 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

Molecular Properties

Compound Name	15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
PubChem CID	140920216
Molecular Formula	C49H50N4O6
Molecular Weight	790.96 g/mol
Exact Mass	790.37
IUPAC Name	15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILES	c1ccc(-c2cc(CCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccn2)cc1
InChI	InChI=1S/C49H50N4O6/c1-2-4-38(5-3-1)47-36-37(20-22-50-47)21-23-53-24-26-54-28-30-56-32-34-58-43-14-8-39(9-15-43)45-18-12-41-6-7-42-13-19-46(52-49(42)48(41)51-45)40-10-16-44(17-11-40)59-35-33-57-31-29-55-27-25-53/h1-20,22,36H,21,23-35H2
InChIKey	MFTPDLFCNADDKZ-UHFFFAOYSA-N
XLogP	8.56
TPSA	97.29 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?

The IUPAC name of 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (CID 140920216) is 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

What is the SMILES notation for 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?

The canonical SMILES for 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is c1ccc(-c2cc(CCN3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)ccn2)cc1.

What is the InChIKey of 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?

The InChIKey is MFTPDLFCNADDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N4O6/c1-2-4-38(5-3-1)47-36-37(20-22-50-47)21-23-53-24-26-54-28-30-56-32-34-58-43-14-8-39(9-15-43)45-18-12-41-6-7-42-13-19-46(52-49(42)48(41)51-45)40-10-16-44(17-11-40)59-35-33-57-31-29-55-27-25-53/h1-20,22,36H,21,23-35H2.

What are the key properties of 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?

15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene has a molecular weight of 790.96 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(2-phenyl-4-pyridinyl)ethyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is sourced from PubChem (CID 140920216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).