6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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

C32H41Br14ClN8 — CID 91079619

IUPAC6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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
SMILESClC1C(Br)C(Br)C(Br)C2C3NC(NC4NC(NC5C6C(Br)C(Br)C(Br)C(Br)C6C(NC6NC(N3)C3C(Br)C(Br)C(Br)C(Br)C63)N5Br)C3C(Br)C(Br)CCC43)C12
InChIInChI=1S/C32H41Br14ClN8/c33-4-2-1-3-5(12(4)34)26-48-25(3)49-30-11-8(15(37)22(44)23(45)24(11)47)28(52-30)50-27-6-7(14(36)19(41)18(40)13(6)35)29(51-27)54-32-10-9(31(53-26)55(32)46)16(38)20(42)21(43)17(10)39/h3-32,48-54H,1-2H2
InChIKeyNPKFKNVRSKIRSX-UHFFFAOYSA-N
MW1691.85 g/mol
LogP8.70
Rot. Bonds

About 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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

6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 91079619) has the molecular formula C32H41Br14ClN8 and a molecular weight of 1691.85 g/mol. Its IUPAC name is 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 Name6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 CID91079619
Molecular FormulaC32H41Br14ClN8
Molecular Weight1691.85 g/mol
Exact Mass1677.17
IUPAC Name6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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
SMILESClC1C(Br)C(Br)C(Br)C2C3NC(NC4NC(NC5C6C(Br)C(Br)C(Br)C(Br)C6C(NC6NC(N3)C3C(Br)C(Br)C(Br)C(Br)C63)N5Br)C3C(Br)C(Br)CCC43)C12
InChIInChI=1S/C32H41Br14ClN8/c33-4-2-1-3-5(12(4)34)26-48-25(3)49-30-11-8(15(37)22(44)23(45)24(11)47)28(52-30)50-27-6-7(14(36)19(41)18(40)13(6)35)29(51-27)54-32-10-9(31(53-26)55(32)46)16(38)20(42)21(43)17(10)39/h3-32,48-54H,1-2H2
InChIKeyNPKFKNVRSKIRSX-UHFFFAOYSA-N
XLogP8.70
TPSA87.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.85
LogP ≤ 58.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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

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 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 91079619) is 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 ClC1C(Br)C(Br)C(Br)C2C3NC(NC4NC(NC5C6C(Br)C(Br)C(Br)C(Br)C6C(NC6NC(N3)C3C(Br)C(Br)C(Br)C(Br)C63)N5Br)C3C(Br)C(Br)CCC43)C12.
What is the InChIKey of 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 NPKFKNVRSKIRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Br14ClN8/c33-4-2-1-3-5(12(4)34)26-48-25(3)49-30-11-8(15(37)22(44)23(45)24(11)47)28(52-30)50-27-6-7(14(36)19(41)18(40)13(6)35)29(51-27)54-32-10-9(31(53-26)55(32)46)16(38)20(42)21(43)17(10)39/h3-32,48-54H,1-2H2.
What are the key properties of 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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?
6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 1691.85 g/mol, XLogP of 8.70, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,14,15,16,17,23,24,25,26,32,33,38-tetradecabromo-5-chloro-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 91079619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).