5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C32H48Cl8N8 — CID 53461431

IUPAC5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESClC1CC(Cl)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Cl)CC(Cl)CC63)C3CC(Cl)CC(Cl)C53)C3C(Cl)CC(Cl)CC43)C2C1
InChIInChI=1S/C32H48Cl8N8/c33-9-1-13-21(17(37)5-9)29-43-25(13)41-26-14-2-10(34)6-18(38)22(14)31(44-26)48-32-24-16(4-12(36)8-20(24)40)28(46-32)42-27-15-3-11(35)7-19(39)23(15)30(45-27)47-29/h9-32,41-48H,1-8H2
InChIKeyODSPNOVNAJLIEY-UHFFFAOYSA-N
MW828.42 g/mol
LogP4.34
Rot. Bonds

About 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 53461431) has the molecular formula C32H48Cl8N8 and a molecular weight of 828.42 g/mol. Its IUPAC name is 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID53461431
Molecular FormulaC32H48Cl8N8
Molecular Weight828.42 g/mol
Exact Mass824.15
IUPAC Name5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESClC1CC(Cl)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Cl)CC(Cl)CC63)C3CC(Cl)CC(Cl)C53)C3C(Cl)CC(Cl)CC43)C2C1
InChIInChI=1S/C32H48Cl8N8/c33-9-1-13-21(17(37)5-9)29-43-25(13)41-26-14-2-10(34)6-18(38)22(14)31(44-26)48-32-24-16(4-12(36)8-20(24)40)28(46-32)42-27-15-3-11(35)7-19(39)23(15)30(45-27)47-29/h9-32,41-48H,1-8H2
InChIKeyODSPNOVNAJLIEY-UHFFFAOYSA-N
XLogP4.34
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.42
LogP ≤ 54.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 53461431) is 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is ClC1CC(Cl)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Cl)CC(Cl)CC63)C3CC(Cl)CC(Cl)C53)C3C(Cl)CC(Cl)CC43)C2C1.
What is the InChIKey of 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is ODSPNOVNAJLIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48Cl8N8/c33-9-1-13-21(17(37)5-9)29-43-25(13)41-26-14-2-10(34)6-18(38)22(14)31(44-26)48-32-24-16(4-12(36)8-20(24)40)28(46-32)42-27-15-3-11(35)7-19(39)23(15)30(45-27)47-29/h9-32,41-48H,1-8H2.
What are the key properties of 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 828.42 g/mol, XLogP of 4.34, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,15,17,23,25,33,35-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 53461431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).