CID 176641489

C18H14BY-2 — CID 176641489

IUPAC—
SMILESCc1[c-]c(-c2[c-]cc3ccccc3c2)ccc1C.[B].[Y]
InChIInChI=1S/C18H14.B.Y/c1-13-7-8-17(11-14(13)2)18-10-9-15-5-3-4-6-16(15)12-18;;/h3-9,12H,1-2H3;;/q-2;;
InChIKeyPFWYFSBFNJBFKD-UHFFFAOYSA-N
MW330.03 g/mol
LogP4.34
Rot. Bonds1

About CID 176641489

CID 176641489 (PubChem CID 176641489) has the molecular formula C18H14BY-2 and a molecular weight of 330.03 g/mol.

Molecular Properties

Compound NameCID 176641489
PubChem CID176641489
Molecular FormulaC18H14BY-2
Molecular Weight330.03 g/mol
Exact Mass330.03
IUPAC Name—
SMILESCc1[c-]c(-c2[c-]cc3ccccc3c2)ccc1C.[B].[Y]
InChIInChI=1S/C18H14.B.Y/c1-13-7-8-17(11-14(13)2)18-10-9-15-5-3-4-6-16(15)12-18;;/h3-9,12H,1-2H3;;/q-2;;
InChIKeyPFWYFSBFNJBFKD-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.03
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176641489?
The IUPAC name of CID 176641489 (CID 176641489) is not available.
What is the SMILES notation for CID 176641489?
The canonical SMILES for CID 176641489 is Cc1[c-]c(-c2[c-]cc3ccccc3c2)ccc1C.[B].[Y].
What is the InChIKey of CID 176641489?
The InChIKey is PFWYFSBFNJBFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.B.Y/c1-13-7-8-17(11-14(13)2)18-10-9-15-5-3-4-6-16(15)12-18;;/h3-9,12H,1-2H3;;/q-2;;.
What are the key properties of CID 176641489?
CID 176641489 has a molecular weight of 330.03 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176641489 is sourced from PubChem (CID 176641489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).