CID 51003862

C50H64BNOU+2 — CID 51003862

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+4].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;+4
InChIKeyNPQOTKHEAPMTGT-UHFFFAOYSA-N
MW943.91 g/mol
LogP10.42
Rot. Bonds4

About CID 51003862

CID 51003862 (PubChem CID 51003862) has the molecular formula C50H64BNOU+2 and a molecular weight of 943.91 g/mol.

Molecular Properties

Compound NameCID 51003862
PubChem CID51003862
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+4].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;+4
InChIKeyNPQOTKHEAPMTGT-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 51003862?
The IUPAC name of CID 51003862 (CID 51003862) is not available.
What is the SMILES notation for CID 51003862?
The canonical SMILES for CID 51003862 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+4].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 51003862?
The InChIKey is NPQOTKHEAPMTGT-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;+4.
What are the key properties of CID 51003862?
CID 51003862 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 51003862 is sourced from PubChem (CID 51003862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).