5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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

C32H41BrCl14N8 — CID 173302912

IUPAC5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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
SMILESClC1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Br)C(Cl)C(Cl)C(Cl)C63)C3C(Cl)C(Cl)C(Cl)C(Cl)C53)C3C(Cl)C(Cl)C(Cl)C(Cl)C43)C2C(Cl)C1Cl
InChIInChI=1S/C32H41BrCl14N8/c33-11-5-6(14(37)20(43)19(11)42)28-51-27(5)49-25-2-1-3(34)12(35)13(36)4(2)26(48-25)50-29-7-8(16(39)22(45)21(44)15(7)38)31(53-29)55-32-10-9(30(52-28)54-32)17(40)23(46)24(47)18(10)41/h2-32,48-55H,1H2
InChIKeyGMVKCUOWUMMHPF-UHFFFAOYSA-N
MW1113.98 g/mol
LogP6.02
Rot. Bonds

About 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 173302912) has the molecular formula C32H41BrCl14N8 and a molecular weight of 1113.98 g/mol. Its IUPAC name is 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 CID173302912
Molecular FormulaC32H41BrCl14N8
Molecular Weight1113.98 g/mol
Exact Mass1105.83
IUPAC Name5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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
SMILESClC1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Br)C(Cl)C(Cl)C(Cl)C63)C3C(Cl)C(Cl)C(Cl)C(Cl)C53)C3C(Cl)C(Cl)C(Cl)C(Cl)C43)C2C(Cl)C1Cl
InChIInChI=1S/C32H41BrCl14N8/c33-11-5-6(14(37)20(43)19(11)42)28-51-27(5)49-25-2-1-3(34)12(35)13(36)4(2)26(48-25)50-29-7-8(16(39)22(45)21(44)15(7)38)31(53-29)55-32-10-9(30(52-28)54-32)17(40)23(46)24(47)18(10)41/h2-32,48-55H,1H2
InChIKeyGMVKCUOWUMMHPF-UHFFFAOYSA-N
XLogP6.02
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.98
LogP ≤ 56.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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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Related Compounds

23,24,25,26,32,33,34,38-octachloro-5,6,7,8,14,15,16,17-octakis(octylsulfanyl)-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 173310327
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
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
cobalt;5,6,7,8-tetrabromo-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 173361040
6,7-dichloro-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-5,8-diol
CID 173320181
(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane
CID 102018824
(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane
CID 98571396
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;iron
CID 173007834
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;zinc
CID 173044650
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
2,4,6,8,15-pentazahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
CID 102317289
(24,25-dichloro-15,16,17,23-tetramethoxy-6,7,8,14-tetraoctoxy-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]tetracontan-5-yl)silane
CID 173392930

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 173302912) is 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 ClC1CC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(Br)C(Cl)C(Cl)C(Cl)C63)C3C(Cl)C(Cl)C(Cl)C(Cl)C53)C3C(Cl)C(Cl)C(Cl)C(Cl)C43)C2C(Cl)C1Cl.
What is the InChIKey of 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 GMVKCUOWUMMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrCl14N8/c33-11-5-6(14(37)20(43)19(11)42)28-51-27(5)49-25-2-1-3(34)12(35)13(36)4(2)26(48-25)50-29-7-8(16(39)22(45)21(44)15(7)38)31(53-29)55-32-10-9(30(52-28)54-32)17(40)23(46)24(47)18(10)41/h2-32,48-55H,1H2.
What are the key properties of 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 1113.98 g/mol, XLogP of 6.02, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,7,8,14,15,16,17,23,24,25,26,32,33,34-tetradecachloro-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 173302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).