CID 134902954

C52H66BO2Sm- — CID 134902954

IUPAC—
SMILESC1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C10H15.2C4H8O.Sm/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;2*1-2-4-5-3-1;/h1-20H;2*1-5H3;2*1-4H2;/q-1;;;;;
InChIKeyNEJKHPZCOCWVLZ-UHFFFAOYSA-N
MW884.27 g/mol
LogP10.60
Rot. Bonds4

About CID 134902954

CID 134902954 (PubChem CID 134902954) has the molecular formula C52H66BO2Sm- and a molecular weight of 884.27 g/mol.

Molecular Properties

Compound NameCID 134902954
PubChem CID134902954
Molecular FormulaC52H66BO2Sm-
Molecular Weight884.27 g/mol
Exact Mass885.44
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C10H15.2C4H8O.Sm/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;2*1-2-4-5-3-1;/h1-20H;2*1-5H3;2*1-4H2;/q-1;;;;;
InChIKeyNEJKHPZCOCWVLZ-UHFFFAOYSA-N
XLogP10.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.27
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 134902954?
The IUPAC name of CID 134902954 (CID 134902954) is not available.
What is the SMILES notation for CID 134902954?
The canonical SMILES for CID 134902954 is C1CCOC1.C1CCOC1.C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[Sm].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 134902954?
The InChIKey is NEJKHPZCOCWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.2C10H15.2C4H8O.Sm/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;2*1-2-4-5-3-1;/h1-20H;2*1-5H3;2*1-4H2;/q-1;;;;;.
What are the key properties of CID 134902954?
CID 134902954 has a molecular weight of 884.27 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902954 is sourced from PubChem (CID 134902954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).