7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol

C46H32N2O2 — CID 166436669

IUPAC7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol
SMILESOC12C=CC(O)(C=C1)c1ccc(nc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc2cn1
InChIInChI=1S/C46H32N2O2/c49-45-25-27-46(50,28-26-45)42-22-24-44(48-30-42)40-19-15-38(16-20-40)36-11-7-34(8-12-36)32-2-1-31(3-4-32)33-5-9-35(10-6-33)37-13-17-39(18-14-37)43-23-21-41(45)29-47-43/h1-30,49-50H
InChIKeyDEWOPHMDODFJBH-UHFFFAOYSA-N
MW644.77 g/mol
LogP9.99
Rot. Bonds

About 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol

7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol (PubChem CID 166436669) has the molecular formula C46H32N2O2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol.

Molecular Properties

Compound Name7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol
PubChem CID166436669
Molecular FormulaC46H32N2O2
Molecular Weight644.77 g/mol
Exact Mass644.25
IUPAC Name7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol
SMILESOC12C=CC(O)(C=C1)c1ccc(nc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc2cn1
InChIInChI=1S/C46H32N2O2/c49-45-25-27-46(50,28-26-45)42-22-24-44(48-30-42)40-19-15-38(16-20-40)36-11-7-34(8-12-36)32-2-1-31(3-4-32)33-5-9-35(10-6-33)37-13-17-39(18-14-37)43-23-21-41(45)29-47-43/h1-30,49-50H
InChIKeyDEWOPHMDODFJBH-UHFFFAOYSA-N
XLogP9.99
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol?
The IUPAC name of 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol (CID 166436669) is 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol.
What is the SMILES notation for 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol?
The canonical SMILES for 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol is OC12C=CC(O)(C=C1)c1ccc(nc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc2cn1.
What is the InChIKey of 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol?
The InChIKey is DEWOPHMDODFJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2O2/c49-45-25-27-46(50,28-26-45)42-22-24-44(48-30-42)40-19-15-38(16-20-40)36-11-7-34(8-12-36)32-2-1-31(3-4-32)33-5-9-35(10-6-33)37-13-17-39(18-14-37)43-23-21-41(45)29-47-43/h1-30,49-50H.
What are the key properties of 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol?
7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol has a molecular weight of 644.77 g/mol, XLogP of 9.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-diazanonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6,8,11,14,16,18,20,22,24,26,28,30,33,35,37,39,41,43,45-tricosaene-10,13-diol is sourced from PubChem (CID 166436669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).