3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene

C46H72N4O2 — CID 10996151

IUPAC3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene
SMILESCOc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)C1
InChIInChI=1S/C46H72N4O2/c1-47-31-17-7-5-6-8-18-32-48(2)34-20-10-12-22-36-50(40-44-24-14-16-26-46(44)52-4)38-42-29-27-41(28-30-42)37-49(35-21-11-9-19-33-47)39-43-23-13-15-25-45(43)51-3/h13-16,23-30H,5-12,17-22,31-40H2,1-4H3
InChIKeyZKEIXMDWPAAXFP-UHFFFAOYSA-N
MW713.11 g/mol
LogP10.05
Rot. Bonds6

About 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene

3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene (PubChem CID 10996151) has the molecular formula C46H72N4O2 and a molecular weight of 713.11 g/mol. Its IUPAC name is 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene.

Molecular Properties

Compound Name3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene
PubChem CID10996151
Molecular FormulaC46H72N4O2
Molecular Weight713.11 g/mol
Exact Mass712.57
IUPAC Name3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene
SMILESCOc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)C1
InChIInChI=1S/C46H72N4O2/c1-47-31-17-7-5-6-8-18-32-48(2)34-20-10-12-22-36-50(40-44-24-14-16-26-46(44)52-4)38-42-29-27-41(28-30-42)37-49(35-21-11-9-19-33-47)39-43-23-13-15-25-45(43)51-3/h13-16,23-30H,5-12,17-22,31-40H2,1-4H3
InChIKeyZKEIXMDWPAAXFP-UHFFFAOYSA-N
XLogP10.05
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.11
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene?
The IUPAC name of 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene (CID 10996151) is 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene.
What is the SMILES notation for 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene?
The canonical SMILES for 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene is COc1ccccc1CN1CCCCCCN(C)CCCCCCCCN(C)CCCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)C1.
What is the InChIKey of 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene?
The InChIKey is ZKEIXMDWPAAXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N4O2/c1-47-31-17-7-5-6-8-18-32-48(2)34-20-10-12-22-36-50(40-44-24-14-16-26-46(44)52-4)38-42-29-27-41(28-30-42)37-49(35-21-11-9-19-33-47)39-43-23-13-15-25-45(43)51-3/h13-16,23-30H,5-12,17-22,31-40H2,1-4H3.
What are the key properties of 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene?
3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene has a molecular weight of 713.11 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-bis[(2-methoxyphenyl)methyl]-10,19-dimethyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene is sourced from PubChem (CID 10996151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).