7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene

C48H62N8 — CID 25132808

IUPAC7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
SMILESCc1ccc(C(c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)cc1
InChIInChI=1S/C48H62N8/c1-38-18-20-41(21-19-38)48(42-12-2-10-39(30-42)36-55-26-6-22-49-32-44-14-4-15-45(53-44)33-50-23-7-27-55)43-13-3-11-40(31-43)37-56-28-8-24-51-34-46-16-5-17-47(54-46)35-52-25-9-29-56/h2-5,10-21,30-31,48-52H,6-9,22-29,32-37H2,1H3
InChIKeyKGIWYDIOPPEGOT-UHFFFAOYSA-N
MW751.08 g/mol
LogP6.92
Rot. Bonds7

About 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene

7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (PubChem CID 25132808) has the molecular formula C48H62N8 and a molecular weight of 751.08 g/mol. Its IUPAC name is 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene.

Molecular Properties

Compound Name7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
PubChem CID25132808
Molecular FormulaC48H62N8
Molecular Weight751.08 g/mol
Exact Mass750.51
IUPAC Name7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
SMILESCc1ccc(C(c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)cc1
InChIInChI=1S/C48H62N8/c1-38-18-20-41(21-19-38)48(42-12-2-10-39(30-42)36-55-26-6-22-49-32-44-14-4-15-45(53-44)33-50-23-7-27-55)43-13-3-11-40(31-43)37-56-28-8-24-51-34-46-16-5-17-47(54-46)35-52-25-9-29-56/h2-5,10-21,30-31,48-52H,6-9,22-29,32-37H2,1H3
InChIKeyKGIWYDIOPPEGOT-UHFFFAOYSA-N
XLogP6.92
TPSA80.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The IUPAC name of 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (CID 25132808) is 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene.
What is the SMILES notation for 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The canonical SMILES for 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene is Cc1ccc(C(c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)c2cccc(CN3CCCNCc4cccc(n4)CNCCC3)c2)cc1.
What is the InChIKey of 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The InChIKey is KGIWYDIOPPEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8/c1-38-18-20-41(21-19-38)48(42-12-2-10-39(30-42)36-55-26-6-22-49-32-44-14-4-15-45(53-44)33-50-23-7-27-55)43-13-3-11-40(31-43)37-56-28-8-24-51-34-46-16-5-17-47(54-46)35-52-25-9-29-56/h2-5,10-21,30-31,48-52H,6-9,22-29,32-37H2,1H3.
What are the key properties of 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene has a molecular weight of 751.08 g/mol, XLogP of 6.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene is sourced from PubChem (CID 25132808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).