CID 11705004

C21H26BBrN2OP — CID 11705004

IUPAC—
SMILESCC(C)(C)c1ccc(O[P@@]2N(c3ccccc3)C[C@@H]3CCCN32)c(Br)c1.[B]
InChIInChI=1S/C21H26BrN2OP.B/c1-21(2,3)16-11-12-20(19(22)14-16)25-26-23-13-7-10-18(23)15-24(26)17-8-5-4-6-9-17;/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3;/t18-,26+;/m0./s1
InChIKeyVXKQUZRRBXBQJQ-RJEJWSCMSA-N
MW444.14 g/mol
LogP5.96
Rot. Bonds3

About CID 11705004

CID 11705004 (PubChem CID 11705004) has the molecular formula C21H26BBrN2OP and a molecular weight of 444.14 g/mol.

Molecular Properties

Compound NameCID 11705004
PubChem CID11705004
Molecular FormulaC21H26BBrN2OP
Molecular Weight444.14 g/mol
Exact Mass443.11
IUPAC Name—
SMILESCC(C)(C)c1ccc(O[P@@]2N(c3ccccc3)C[C@@H]3CCCN32)c(Br)c1.[B]
InChIInChI=1S/C21H26BrN2OP.B/c1-21(2,3)16-11-12-20(19(22)14-16)25-26-23-13-7-10-18(23)15-24(26)17-8-5-4-6-9-17;/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3;/t18-,26+;/m0./s1
InChIKeyVXKQUZRRBXBQJQ-RJEJWSCMSA-N
XLogP5.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11705004?
The IUPAC name of CID 11705004 (CID 11705004) is not available.
What is the SMILES notation for CID 11705004?
The canonical SMILES for CID 11705004 is CC(C)(C)c1ccc(O[P@@]2N(c3ccccc3)C[C@@H]3CCCN32)c(Br)c1.[B].
What is the InChIKey of CID 11705004?
The InChIKey is VXKQUZRRBXBQJQ-RJEJWSCMSA-N. The full InChI is InChI=1S/C21H26BrN2OP.B/c1-21(2,3)16-11-12-20(19(22)14-16)25-26-23-13-7-10-18(23)15-24(26)17-8-5-4-6-9-17;/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3;/t18-,26+;/m0./s1.
What are the key properties of CID 11705004?
CID 11705004 has a molecular weight of 444.14 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11705004 is sourced from PubChem (CID 11705004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).