CID 157232971

C48H64BBrCl4N14O3S — CID 157232971

IUPAC—
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2N5.C20H30BrN5OS.C6H5BCl2O2.H4N4/c1-14-18(15-4-2-5-16(23)19(15)24)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4-2/h2,4-5,10,13,17H,3,6-9,11-12,25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;1-3,10-11H;(H2,1,4)(H2,2,3)/t17-;15-,28-;;/m11../s1
InChIKeyAUHUFUYOTWLECD-FEGKBODSSA-N
MW1149.73 g/mol
LogP8.96
Rot. Bonds6

About CID 157232971

CID 157232971 (PubChem CID 157232971) has the molecular formula C48H64BBrCl4N14O3S and a molecular weight of 1149.73 g/mol.

Molecular Properties

Compound NameCID 157232971
PubChem CID157232971
Molecular FormulaC48H64BBrCl4N14O3S
Molecular Weight1149.73 g/mol
Exact Mass1146.30
IUPAC Name—
SMILESCc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H25Cl2N5.C20H30BrN5OS.C6H5BCl2O2.H4N4/c1-14-18(15-4-2-5-16(23)19(15)24)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4-2/h2,4-5,10,13,17H,3,6-9,11-12,25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;1-3,10-11H;(H2,1,4)(H2,2,3)/t17-;15-,28-;;/m11../s1
InChIKeyAUHUFUYOTWLECD-FEGKBODSSA-N
XLogP8.96
TPSA239.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001149.73
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157232971?
The IUPAC name of CID 157232971 (CID 157232971) is not available.
What is the SMILES notation for CID 157232971?
The canonical SMILES for CID 157232971 is Cc1nc(N2CCC3(CCC[C@H]3N)CC2)n2ccnc2c1-c1cccc(Cl)c1Cl.Cc1nc(N2CCC3(CCC[C@H]3N[S@](=O)C(C)(C)C)CC2)n2ccnc2c1Br.N/N=N/N.OB(O)c1cccc(Cl)c1Cl.
What is the InChIKey of CID 157232971?
The InChIKey is AUHUFUYOTWLECD-FEGKBODSSA-N. The full InChI is InChI=1S/C22H25Cl2N5.C20H30BrN5OS.C6H5BCl2O2.H4N4/c1-14-18(15-4-2-5-16(23)19(15)24)20-26-10-13-29(20)21(27-14)28-11-8-22(9-12-28)7-3-6-17(22)25;1-14-16(21)17-22-10-13-26(17)18(23-14)25-11-8-20(9-12-25)7-5-6-15(20)24-28(27)19(2,3)4;8-5-3-1-2-4(6(5)9)7(10)11;1-3-4-2/h2,4-5,10,13,17H,3,6-9,11-12,25H2,1H3;10,13,15,24H,5-9,11-12H2,1-4H3;1-3,10-11H;(H2,1,4)(H2,2,3)/t17-;15-,28-;;/m11../s1.
What are the key properties of CID 157232971?
CID 157232971 has a molecular weight of 1149.73 g/mol, XLogP of 8.96, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157232971 is sourced from PubChem (CID 157232971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).