CID 11136777

C50H64BNOU-2 — CID 11136777

IUPAC—
SMILESC1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[N-]C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C10H15.C4H8O.C2H6N.U/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-5-3-1;1-3-2;/h1-20H;2*1-5H3;1-4H2;1-2H3;/q-1;;;;-1;
InChIKeyGRAGYRKZWUYEBS-UHFFFAOYSA-N
MW943.91 g/mol
LogP10.42
Rot. Bonds4

About CID 11136777

CID 11136777 (PubChem CID 11136777) has the molecular formula C50H64BNOU-2 and a molecular weight of 943.91 g/mol.

Molecular Properties

Compound NameCID 11136777
PubChem CID11136777
Molecular FormulaC50H64BNOU-2
Molecular Weight943.91 g/mol
Exact Mass943.56
IUPAC Name—
SMILESC1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[N-]C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C10H15.C4H8O.C2H6N.U/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-5-3-1;1-3-2;/h1-20H;2*1-5H3;1-4H2;1-2H3;/q-1;;;;-1;
InChIKeyGRAGYRKZWUYEBS-UHFFFAOYSA-N
XLogP10.42
TPSA23.33 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.91
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11136777?
The IUPAC name of CID 11136777 (CID 11136777) is not available.
What is the SMILES notation for CID 11136777?
The canonical SMILES for CID 11136777 is C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.C[N-]C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11136777?
The InChIKey is GRAGYRKZWUYEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.2C10H15.C4H8O.C2H6N.U/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-6-7(2)9(4)10(5)8(6)3;1-2-4-5-3-1;1-3-2;/h1-20H;2*1-5H3;1-4H2;1-2H3;/q-1;;;;-1;.
What are the key properties of CID 11136777?
CID 11136777 has a molecular weight of 943.91 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11136777 is sourced from PubChem (CID 11136777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).