CID 159147659

C51H54Br6MnN19O13P — CID 159147659

IUPAC—
SMILESC.CC#N.CCOC(=O)C1CC(=O)NN1c1ncccn1.CCOC(=O)C1CC(Br)=NN1c1ncccn1.CCOC(=O)c1cc(Br)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)nn1-c1ncccn1.O=P(Br)(Br)Br.O=[Mn]=O
InChIInChI=1S/C18H15BrN6O3.C10H11BrN4O2.C10H9BrN4O2.C10H12N4O3.C2H3N.CH4.Br3OP.Mn.2O/c19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11;2*1-2-17-9(16)7-6-8(11)14-15(7)10-12-4-3-5-13-10;1-2-17-9(16)7-6-8(15)13-14(7)10-11-4-3-5-12-10;1-2-3;;1-5(2,3)4;;;/h1-8,10,12H,9H2,(H2,20,27)(H,23,28);3-5,7H,2,6H2,1H3;3-6H,2H2,1H3;3-5,7H,2,6H2,1H3,(H,13,15);1H3;1H4;;;;
InChIKeyUHJDKFIODIFIPR-UHFFFAOYSA-N
MW1706.45 g/mol
LogP7.60
Rot. Bonds16

About CID 159147659

CID 159147659 (PubChem CID 159147659) has the molecular formula C51H54Br6MnN19O13P and a molecular weight of 1706.45 g/mol.

Molecular Properties

Compound NameCID 159147659
PubChem CID159147659
Molecular FormulaC51H54Br6MnN19O13P
Molecular Weight1706.45 g/mol
Exact Mass1699.84
IUPAC Name—
SMILESC.CC#N.CCOC(=O)C1CC(=O)NN1c1ncccn1.CCOC(=O)C1CC(Br)=NN1c1ncccn1.CCOC(=O)c1cc(Br)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)nn1-c1ncccn1.O=P(Br)(Br)Br.O=[Mn]=O
InChIInChI=1S/C18H15BrN6O3.C10H11BrN4O2.C10H9BrN4O2.C10H12N4O3.C2H3N.CH4.Br3OP.Mn.2O/c19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11;2*1-2-17-9(16)7-6-8(11)14-15(7)10-12-4-3-5-13-10;1-2-17-9(16)7-6-8(15)13-14(7)10-11-4-3-5-12-10;1-2-3;;1-5(2,3)4;;;/h1-8,10,12H,9H2,(H2,20,27)(H,23,28);3-5,7H,2,6H2,1H3;3-6H,2H2,1H3;3-5,7H,2,6H2,1H3,(H,13,15);1H3;1H4;;;;
InChIKeyUHJDKFIODIFIPR-UHFFFAOYSA-N
XLogP7.60
TPSA429.86 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001706.45
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159147659?
The IUPAC name of CID 159147659 (CID 159147659) is not available.
What is the SMILES notation for CID 159147659?
The canonical SMILES for CID 159147659 is C.CC#N.CCOC(=O)C1CC(=O)NN1c1ncccn1.CCOC(=O)C1CC(Br)=NN1c1ncccn1.CCOC(=O)c1cc(Br)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)nn1-c1ncccn1.O=P(Br)(Br)Br.O=[Mn]=O.
What is the InChIKey of CID 159147659?
The InChIKey is UHJDKFIODIFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O3.C10H11BrN4O2.C10H9BrN4O2.C10H12N4O3.C2H3N.CH4.Br3OP.Mn.2O/c19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11;2*1-2-17-9(16)7-6-8(11)14-15(7)10-12-4-3-5-13-10;1-2-17-9(16)7-6-8(15)13-14(7)10-11-4-3-5-12-10;1-2-3;;1-5(2,3)4;;;/h1-8,10,12H,9H2,(H2,20,27)(H,23,28);3-5,7H,2,6H2,1H3;3-6H,2H2,1H3;3-5,7H,2,6H2,1H3,(H,13,15);1H3;1H4;;;;.
What are the key properties of CID 159147659?
CID 159147659 has a molecular weight of 1706.45 g/mol, XLogP of 7.60, 16 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159147659 is sourced from PubChem (CID 159147659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).