CID 162414939

C34H52BLiN2O2 — CID 162414939

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Li+]
InChIInChI=1S/C26H36BN2.2C4H8O.Li/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;2*1-2-4-5-3-1;/h9-20H,1-8H3;2*1-4H2;/q-1;;;+1
InChIKeyZUVRZMMNXLXJRL-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.11
Rot. Bonds6

About CID 162414939

CID 162414939 (PubChem CID 162414939) has the molecular formula C34H52BLiN2O2 and a molecular weight of 538.56 g/mol.

Molecular Properties

Compound NameCID 162414939
PubChem CID162414939
Molecular FormulaC34H52BLiN2O2
Molecular Weight538.56 g/mol
Exact Mass538.43
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Li+]
InChIInChI=1S/C26H36BN2.2C4H8O.Li/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;2*1-2-4-5-3-1;/h9-20H,1-8H3;2*1-4H2;/q-1;;;+1
InChIKeyZUVRZMMNXLXJRL-UHFFFAOYSA-N
XLogP6.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162414939?
The IUPAC name of CID 162414939 (CID 162414939) is not available.
What is the SMILES notation for CID 162414939?
The canonical SMILES for CID 162414939 is C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Li+].
What is the InChIKey of CID 162414939?
The InChIKey is ZUVRZMMNXLXJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BN2.2C4H8O.Li/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;2*1-2-4-5-3-1;/h9-20H,1-8H3;2*1-4H2;/q-1;;;+1.
What are the key properties of CID 162414939?
CID 162414939 has a molecular weight of 538.56 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162414939 is sourced from PubChem (CID 162414939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).