bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol

C44H49Br3Cl4N6O3 — CID 139201830

IUPACbis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol
SMILESClCCl.ClCCl.Oc1c2cc(Br)cc1/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C42H45Br3N6O3.2CH2Cl2/c43-31-13-25-19-46-34-7-1-2-8-35(34)47-20-26-14-32(44)16-28(41(26)53)22-49-38-11-5-6-12-39(38)51-24-30-18-33(45)17-29(42(30)54)23-50-37-10-4-3-9-36(37)48-21-27(15-31)40(25)52;2*2-1-3/h13-24,34-39,52-54H,1-12H2;2*1H2/b46-19-,47-20+,48-21+,49-22-,50-23-,51-24+;;/t34-,35-,36-,37-,38-,39-;;/m1../s1
InChIKeyAPWXVTYCYWXHOG-FDOGSNQASA-N
MW1091.44 g/mol
LogP12.79
Rot. Bonds

About bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol

bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol (PubChem CID 139201830) has the molecular formula C44H49Br3Cl4N6O3 and a molecular weight of 1091.44 g/mol. Its IUPAC name is bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol.

Molecular Properties

Compound Namebis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol
PubChem CID139201830
Molecular FormulaC44H49Br3Cl4N6O3
Molecular Weight1091.44 g/mol
Exact Mass1086.02
IUPAC Namebis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol
SMILESClCCl.ClCCl.Oc1c2cc(Br)cc1/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C42H45Br3N6O3.2CH2Cl2/c43-31-13-25-19-46-34-7-1-2-8-35(34)47-20-26-14-32(44)16-28(41(26)53)22-49-38-11-5-6-12-39(38)51-24-30-18-33(45)17-29(42(30)54)23-50-37-10-4-3-9-36(37)48-21-27(15-31)40(25)52;2*2-1-3/h13-24,34-39,52-54H,1-12H2;2*1H2/b46-19-,47-20+,48-21+,49-22-,50-23-,51-24+;;/t34-,35-,36-,37-,38-,39-;;/m1../s1
InChIKeyAPWXVTYCYWXHOG-FDOGSNQASA-N
XLogP12.79
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.44
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol?
The IUPAC name of bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol (CID 139201830) is bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol.
What is the SMILES notation for bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol?
The canonical SMILES for bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol is ClCCl.ClCCl.Oc1c2cc(Br)cc1/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(Br)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.
What is the InChIKey of bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol?
The InChIKey is APWXVTYCYWXHOG-FDOGSNQASA-N. The full InChI is InChI=1S/C42H45Br3N6O3.2CH2Cl2/c43-31-13-25-19-46-34-7-1-2-8-35(34)47-20-26-14-32(44)16-28(41(26)53)22-49-38-11-5-6-12-39(38)51-24-30-18-33(45)17-29(42(30)54)23-50-37-10-4-3-9-36(37)48-21-27(15-31)40(25)52;2*2-1-3/h13-24,34-39,52-54H,1-12H2;2*1H2/b46-19-,47-20+,48-21+,49-22-,50-23-,51-24+;;/t34-,35-,36-,37-,38-,39-;;/m1../s1.
What are the key properties of bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol?
bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol has a molecular weight of 1091.44 g/mol, XLogP of 12.79, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol is sourced from PubChem (CID 139201830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).