CID 167547485

C50H50Br6MnN19O13P — CID 167547485

IUPAC—
SMILESCC#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.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;;;;
InChIKeyBQZWOTVEPGACEL-UHFFFAOYSA-N
MW1690.41 g/mol
LogP6.97
Rot. Bonds16

About CID 167547485

CID 167547485 (PubChem CID 167547485) has the molecular formula C50H50Br6MnN19O13P and a molecular weight of 1690.41 g/mol.

Molecular Properties

Compound NameCID 167547485
PubChem CID167547485
Molecular FormulaC50H50Br6MnN19O13P
Molecular Weight1690.41 g/mol
Exact Mass1683.81
IUPAC Name—
SMILESCC#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.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;;;;
InChIKeyBQZWOTVEPGACEL-UHFFFAOYSA-N
XLogP6.97
TPSA429.86 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.41
LogP ≤ 56.97
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 167547485?
The IUPAC name of CID 167547485 (CID 167547485) is not available.
What is the SMILES notation for CID 167547485?
The canonical SMILES for CID 167547485 is 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 167547485?
The InChIKey is BQZWOTVEPGACEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O3.C10H11BrN4O2.C10H9BrN4O2.C10H12N4O3.C2H3N.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;;;;.
What are the key properties of CID 167547485?
CID 167547485 has a molecular weight of 1690.41 g/mol, XLogP of 6.97, 16 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167547485 is sourced from PubChem (CID 167547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).