CID 159456716

C47H48BrN7O4 — CID 159456716

IUPAC—
SMILESCC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2
InChIInChI=1S/C24H24N4O2.C23H24BrN3O2/c1-15(2)28-21(29)24(27-22(28)25)19-14-18(26-3)8-9-20(19)30-23(24)12-10-16-6-4-5-7-17(16)11-13-23;1-14(2)27-20(28)23(26-21(27)25)18-13-17(24)7-8-19(18)29-22(23)11-9-15-5-3-4-6-16(15)10-12-22/h4-9,14-15H,10-13H2,1-2H3,(H2,25,27);3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
InChIKeyLUBJXJKUWKQPSP-UHFFFAOYSA-N
MW854.85 g/mol
LogP7.63
Rot. Bonds2

About CID 159456716

CID 159456716 (PubChem CID 159456716) has the molecular formula C47H48BrN7O4 and a molecular weight of 854.85 g/mol.

Molecular Properties

Compound NameCID 159456716
PubChem CID159456716
Molecular FormulaC47H48BrN7O4
Molecular Weight854.85 g/mol
Exact Mass853.30
IUPAC Name—
SMILESCC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2
InChIInChI=1S/C24H24N4O2.C23H24BrN3O2/c1-15(2)28-21(29)24(27-22(28)25)19-14-18(26-3)8-9-20(19)30-23(24)12-10-16-6-4-5-7-17(16)11-13-23;1-14(2)27-20(28)23(26-21(27)25)18-13-17(24)7-8-19(18)29-22(23)11-9-15-5-3-4-6-16(15)10-12-22/h4-9,14-15H,10-13H2,1-2H3,(H2,25,27);3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
InChIKeyLUBJXJKUWKQPSP-UHFFFAOYSA-N
XLogP7.63
TPSA140.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159456716?
The IUPAC name of CID 159456716 (CID 159456716) is not available.
What is the SMILES notation for CID 159456716?
The canonical SMILES for CID 159456716 is CC(C)N1C(=O)C2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1.[C-]#[N+]c1ccc2c(c1)C1(N=C(N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2.
What is the InChIKey of CID 159456716?
The InChIKey is LUBJXJKUWKQPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C23H24BrN3O2/c1-15(2)28-21(29)24(27-22(28)25)19-14-18(26-3)8-9-20(19)30-23(24)12-10-16-6-4-5-7-17(16)11-13-23;1-14(2)27-20(28)23(26-21(27)25)18-13-17(24)7-8-19(18)29-22(23)11-9-15-5-3-4-6-16(15)10-12-22/h4-9,14-15H,10-13H2,1-2H3,(H2,25,27);3-8,13-14H,9-12H2,1-2H3,(H2,25,26).
What are the key properties of CID 159456716?
CID 159456716 has a molecular weight of 854.85 g/mol, XLogP of 7.63, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159456716 is sourced from PubChem (CID 159456716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).