CID 159190476

C18H22BIO2P2 — CID 159190476

IUPAC—
SMILESCC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.[B]P(P)I
InChIInChI=1S/C18H20O2.BH2IP2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17;1-4(2)3/h4-10,19-20H,11H2,1-3H3;3H2
InChIKeyOHBALXOPLXNGKK-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.78
Rot. Bonds1

About CID 159190476

CID 159190476 (PubChem CID 159190476) has the molecular formula C18H22BIO2P2 and a molecular weight of 470.04 g/mol.

Molecular Properties

Compound NameCID 159190476
PubChem CID159190476
Molecular FormulaC18H22BIO2P2
Molecular Weight470.04 g/mol
Exact Mass470.02
IUPAC Name—
SMILESCC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.[B]P(P)I
InChIInChI=1S/C18H20O2.BH2IP2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17;1-4(2)3/h4-10,19-20H,11H2,1-3H3;3H2
InChIKeyOHBALXOPLXNGKK-UHFFFAOYSA-N
XLogP5.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159190476?
The IUPAC name of CID 159190476 (CID 159190476) is not available.
What is the SMILES notation for CID 159190476?
The canonical SMILES for CID 159190476 is CC1(C)CC(C)(c2ccc(O)cc2)c2cc(O)ccc21.[B]P(P)I.
What is the InChIKey of CID 159190476?
The InChIKey is OHBALXOPLXNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.BH2IP2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17;1-4(2)3/h4-10,19-20H,11H2,1-3H3;3H2.
What are the key properties of CID 159190476?
CID 159190476 has a molecular weight of 470.04 g/mol, XLogP of 5.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159190476 is sourced from PubChem (CID 159190476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).