6,15,24,33-tetrachloro-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

C32H52Cl4N8 — CID 90989349

IUPAC6,15,24,33-tetrachloro-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
SMILESClC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(Cl)CCC63)C3CC(Cl)CCC53)C3CC(Cl)CCC43)C2C1
InChIInChI=1S/C32H52Cl4N8/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12H2
InChIKeyFWEPLVAJLOXQTN-UHFFFAOYSA-N
MW690.64 g/mol
LogP3.47
Rot. Bonds

About 6,15,24,33-tetrachloro-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

6,15,24,33-tetrachloro-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 90989349) has the molecular formula C32H52Cl4N8 and a molecular weight of 690.64 g/mol. Its IUPAC name is 6,15,24,33-tetrachloro-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 Name6,15,24,33-tetrachloro-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 CID90989349
Molecular FormulaC32H52Cl4N8
Molecular Weight690.64 g/mol
Exact Mass688.31
IUPAC Name6,15,24,33-tetrachloro-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
SMILESClC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(Cl)CCC63)C3CC(Cl)CCC53)C3CC(Cl)CCC43)C2C1
InChIInChI=1S/C32H52Cl4N8/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12H2
InChIKeyFWEPLVAJLOXQTN-UHFFFAOYSA-N
XLogP3.47
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 53.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,15,24,33-tetrachloro-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 6,15,24,33-tetrachloro-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 6,15,24,33-tetrachloro-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 90989349) is 6,15,24,33-tetrachloro-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 6,15,24,33-tetrachloro-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 6,15,24,33-tetrachloro-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 ClC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(Cl)CCC63)C3CC(Cl)CCC53)C3CC(Cl)CCC43)C2C1.
What is the InChIKey of 6,15,24,33-tetrachloro-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 FWEPLVAJLOXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52Cl4N8/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h13-32,37-44H,1-12H2.
What are the key properties of 6,15,24,33-tetrachloro-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?
6,15,24,33-tetrachloro-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 690.64 g/mol, XLogP of 3.47, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetrachloro-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 90989349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).