CID 160920474

C56H68BBr2N17O5 — CID 160920474

IUPAC—
SMILESCC[C@H]1CCCC[C@@H]1NC.Nc1ccccc1-c1nnn(CCO)n1.O.O.OCCn1nnc(-c2ccccc2Cc2ccc(Br)cc2)n1.[B]c1ccc(Br)cc1.[N-]=[N+]=Nc1ccc(Cc2ccccc2-c2nnn(CCO)n2)cc1
InChIInChI=1S/C16H15BrN4O.C16H15N7O.C9H11N5O.C9H19N.C6H4BBr.2H2O/c17-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-18-20-21(19-16)9-10-22;17-21-18-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-19-22-23(20-16)9-10-24;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;1-3-8-6-4-5-7-9(8)10-2;7-5-1-3-6(8)4-2-5;;/h1-8,22H,9-11H2;1-8,24H,9-11H2;1-4,15H,5-6,10H2;8-10H,3-7H2,1-2H3;1-4H;2*1H2/t;;;8-,9-;;;/m...0.../s1
InChIKeyPLLHLIIFLYRYEO-BBBGAPATSA-N
MW1229.89 g/mol
LogP7.23
Rot. Bonds16

About CID 160920474

CID 160920474 (PubChem CID 160920474) has the molecular formula C56H68BBr2N17O5 and a molecular weight of 1229.89 g/mol.

Molecular Properties

Compound NameCID 160920474
PubChem CID160920474
Molecular FormulaC56H68BBr2N17O5
Molecular Weight1229.89 g/mol
Exact Mass1227.40
IUPAC Name—
SMILESCC[C@H]1CCCC[C@@H]1NC.Nc1ccccc1-c1nnn(CCO)n1.O.O.OCCn1nnc(-c2ccccc2Cc2ccc(Br)cc2)n1.[B]c1ccc(Br)cc1.[N-]=[N+]=Nc1ccc(Cc2ccccc2-c2nnn(CCO)n2)cc1
InChIInChI=1S/C16H15BrN4O.C16H15N7O.C9H11N5O.C9H19N.C6H4BBr.2H2O/c17-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-18-20-21(19-16)9-10-22;17-21-18-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-19-22-23(20-16)9-10-24;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;1-3-8-6-4-5-7-9(8)10-2;7-5-1-3-6(8)4-2-5;;/h1-8,22H,9-11H2;1-8,24H,9-11H2;1-4,15H,5-6,10H2;8-10H,3-7H2,1-2H3;1-4H;2*1H2/t;;;8-,9-;;;/m...0.../s1
InChIKeyPLLHLIIFLYRYEO-BBBGAPATSA-N
XLogP7.23
TPSA341.30 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.89
LogP ≤ 57.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160920474?
The IUPAC name of CID 160920474 (CID 160920474) is not available.
What is the SMILES notation for CID 160920474?
The canonical SMILES for CID 160920474 is CC[C@H]1CCCC[C@@H]1NC.Nc1ccccc1-c1nnn(CCO)n1.O.O.OCCn1nnc(-c2ccccc2Cc2ccc(Br)cc2)n1.[B]c1ccc(Br)cc1.[N-]=[N+]=Nc1ccc(Cc2ccccc2-c2nnn(CCO)n2)cc1.
What is the InChIKey of CID 160920474?
The InChIKey is PLLHLIIFLYRYEO-BBBGAPATSA-N. The full InChI is InChI=1S/C16H15BrN4O.C16H15N7O.C9H11N5O.C9H19N.C6H4BBr.2H2O/c17-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-18-20-21(19-16)9-10-22;17-21-18-14-7-5-12(6-8-14)11-13-3-1-2-4-15(13)16-19-22-23(20-16)9-10-24;10-8-4-2-1-3-7(8)9-11-13-14(12-9)5-6-15;1-3-8-6-4-5-7-9(8)10-2;7-5-1-3-6(8)4-2-5;;/h1-8,22H,9-11H2;1-8,24H,9-11H2;1-4,15H,5-6,10H2;8-10H,3-7H2,1-2H3;1-4H;2*1H2/t;;;8-,9-;;;/m...0.../s1.
What are the key properties of CID 160920474?
CID 160920474 has a molecular weight of 1229.89 g/mol, XLogP of 7.23, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160920474 is sourced from PubChem (CID 160920474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).