15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene

C34H50N8O2 — CID 102272458

IUPAC15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
SMILESc1cc(COc2cc3nc(c2)CNCCCNCCCNC3)cc(COc2cc3nc(c2)CNCCCNCCCNC3)c1
InChIInChI=1S/C34H50N8O2/c1-6-27(25-43-33-17-29-21-37-12-2-8-35-9-3-13-38-22-30(18-33)41-29)16-28(7-1)26-44-34-19-31-23-39-14-4-10-36-11-5-15-40-24-32(20-34)42-31/h1,6-7,16-20,35-40H,2-5,8-15,21-26H2
InChIKeyHIIRZLXVPMLPMI-UHFFFAOYSA-N
MW602.83 g/mol
LogP2.76
Rot. Bonds6

About 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene

15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene (PubChem CID 102272458) has the molecular formula C34H50N8O2 and a molecular weight of 602.83 g/mol. Its IUPAC name is 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene.

Molecular Properties

Compound Name15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
PubChem CID102272458
Molecular FormulaC34H50N8O2
Molecular Weight602.83 g/mol
Exact Mass602.41
IUPAC Name15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
SMILESc1cc(COc2cc3nc(c2)CNCCCNCCCNC3)cc(COc2cc3nc(c2)CNCCCNCCCNC3)c1
InChIInChI=1S/C34H50N8O2/c1-6-27(25-43-33-17-29-21-37-12-2-8-35-9-3-13-38-22-30(18-33)41-29)16-28(7-1)26-44-34-19-31-23-39-14-4-10-36-11-5-15-40-24-32(20-34)42-31/h1,6-7,16-20,35-40H,2-5,8-15,21-26H2
InChIKeyHIIRZLXVPMLPMI-UHFFFAOYSA-N
XLogP2.76
TPSA116.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The IUPAC name of 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene (CID 102272458) is 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene.
What is the SMILES notation for 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The canonical SMILES for 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene is c1cc(COc2cc3nc(c2)CNCCCNCCCNC3)cc(COc2cc3nc(c2)CNCCCNCCCNC3)c1.
What is the InChIKey of 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
The InChIKey is HIIRZLXVPMLPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O2/c1-6-27(25-43-33-17-29-21-37-12-2-8-35-9-3-13-38-22-30(18-33)41-29)16-28(7-1)26-44-34-19-31-23-39-14-4-10-36-11-5-15-40-24-32(20-34)42-31/h1,6-7,16-20,35-40H,2-5,8-15,21-26H2.
What are the key properties of 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene?
15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene has a molecular weight of 602.83 g/mol, XLogP of 2.76, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-15-yloxymethyl)phenyl]methoxy]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene is sourced from PubChem (CID 102272458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).