CID 123603373

C27H51B — CID 123603373

IUPAC—
SMILES[B]C1(C2(C)CCCCCCC(C)C(C)CCC2)CCCCCCCCCCC1
InChIInChI=1S/C27H51B/c1-24-18-13-9-12-14-20-26(3,21-17-19-25(24)2)27(28)22-15-10-7-5-4-6-8-11-16-23-27/h24-25H,4-23H2,1-3H3
InChIKeySBQPPOSIHAYBNV-UHFFFAOYSA-N
MW386.52 g/mol
LogP9.42
Rot. Bonds1

About CID 123603373

CID 123603373 (PubChem CID 123603373) has the molecular formula C27H51B and a molecular weight of 386.52 g/mol.

Molecular Properties

Compound NameCID 123603373
PubChem CID123603373
Molecular FormulaC27H51B
Molecular Weight386.52 g/mol
Exact Mass386.41
IUPAC Name—
SMILES[B]C1(C2(C)CCCCCCC(C)C(C)CCC2)CCCCCCCCCCC1
InChIInChI=1S/C27H51B/c1-24-18-13-9-12-14-20-26(3,21-17-19-25(24)2)27(28)22-15-10-7-5-4-6-8-11-16-23-27/h24-25H,4-23H2,1-3H3
InChIKeySBQPPOSIHAYBNV-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 59.42
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 123603373?
The IUPAC name of CID 123603373 (CID 123603373) is not available.
What is the SMILES notation for CID 123603373?
The canonical SMILES for CID 123603373 is [B]C1(C2(C)CCCCCCC(C)C(C)CCC2)CCCCCCCCCCC1.
What is the InChIKey of CID 123603373?
The InChIKey is SBQPPOSIHAYBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51B/c1-24-18-13-9-12-14-20-26(3,21-17-19-25(24)2)27(28)22-15-10-7-5-4-6-8-11-16-23-27/h24-25H,4-23H2,1-3H3.
What are the key properties of CID 123603373?
CID 123603373 has a molecular weight of 386.52 g/mol, XLogP of 9.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123603373 is sourced from PubChem (CID 123603373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).