CID 134901880

C38H42BU- — CID 134901880

IUPAC—
SMILES[CH2][C](C)[CH][C]([CH2])C.[CH2][C](C)[CH][C]([CH2])C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C7H11.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(2)5-7(3)4;/h1-20H;2*5H,1,3H2,2,4H3;/q-1;;;
InChIKeySYZULZCQQFUQFC-UHFFFAOYSA-N
MW747.59 g/mol
LogP7.16
Rot. Bonds8

About CID 134901880

CID 134901880 (PubChem CID 134901880) has the molecular formula C38H42BU- and a molecular weight of 747.59 g/mol.

Molecular Properties

Compound NameCID 134901880
PubChem CID134901880
Molecular FormulaC38H42BU-
Molecular Weight747.59 g/mol
Exact Mass747.39
IUPAC Name—
SMILES[CH2][C](C)[CH][C]([CH2])C.[CH2][C](C)[CH][C]([CH2])C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C7H11.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(2)5-7(3)4;/h1-20H;2*5H,1,3H2,2,4H3;/q-1;;;
InChIKeySYZULZCQQFUQFC-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.59
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 134901880?
The IUPAC name of CID 134901880 (CID 134901880) is not available.
What is the SMILES notation for CID 134901880?
The canonical SMILES for CID 134901880 is [CH2][C](C)[CH][C]([CH2])C.[CH2][C](C)[CH][C]([CH2])C.[U].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 134901880?
The InChIKey is SYZULZCQQFUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.2C7H11.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(2)5-7(3)4;/h1-20H;2*5H,1,3H2,2,4H3;/q-1;;;.
What are the key properties of CID 134901880?
CID 134901880 has a molecular weight of 747.59 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134901880 is sourced from PubChem (CID 134901880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).