CID 123495975

C18H17B — CID 123495975

IUPAC—
SMILES[B]C1=CC=C2C3=C(C=CCC3)C3C=CC=CC3C2C1
InChIInChI=1S/C18H17B/c19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1,3-6,8-10,14,16,18H,2,7,11H2
InChIKeyMLQJRFCTQCFIBD-UHFFFAOYSA-N
MW244.15 g/mol
LogP4.00
Rot. Bonds

About CID 123495975

CID 123495975 (PubChem CID 123495975) has the molecular formula C18H17B and a molecular weight of 244.15 g/mol.

Molecular Properties

Compound NameCID 123495975
PubChem CID123495975
Molecular FormulaC18H17B
Molecular Weight244.15 g/mol
Exact Mass244.14
IUPAC Name—
SMILES[B]C1=CC=C2C3=C(C=CCC3)C3C=CC=CC3C2C1
InChIInChI=1S/C18H17B/c19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1,3-6,8-10,14,16,18H,2,7,11H2
InChIKeyMLQJRFCTQCFIBD-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 54.00
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 123495975?
The IUPAC name of CID 123495975 (CID 123495975) is not available.
What is the SMILES notation for CID 123495975?
The canonical SMILES for CID 123495975 is [B]C1=CC=C2C3=C(C=CCC3)C3C=CC=CC3C2C1.
What is the InChIKey of CID 123495975?
The InChIKey is MLQJRFCTQCFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17B/c19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1,3-6,8-10,14,16,18H,2,7,11H2.
What are the key properties of CID 123495975?
CID 123495975 has a molecular weight of 244.15 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123495975 is sourced from PubChem (CID 123495975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).