CID 173477690

C21H27B — CID 173477690

IUPAC—
SMILES[B]c1cc(C(C)(C)c2cc(C)c(CC)c(C)c2)cc(C)c1C
InChIInChI=1S/C21H27B/c1-8-19-14(3)10-17(11-15(19)4)21(6,7)18-9-13(2)16(5)20(22)12-18/h9-12H,8H2,1-7H3
InChIKeyKPZVHEFMLNIERU-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.60
Rot. Bonds3

About CID 173477690

CID 173477690 (PubChem CID 173477690) has the molecular formula C21H27B and a molecular weight of 290.26 g/mol.

Molecular Properties

Compound NameCID 173477690
PubChem CID173477690
Molecular FormulaC21H27B
Molecular Weight290.26 g/mol
Exact Mass290.22
IUPAC Name—
SMILES[B]c1cc(C(C)(C)c2cc(C)c(CC)c(C)c2)cc(C)c1C
InChIInChI=1S/C21H27B/c1-8-19-14(3)10-17(11-15(19)4)21(6,7)18-9-13(2)16(5)20(22)12-18/h9-12H,8H2,1-7H3
InChIKeyKPZVHEFMLNIERU-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.60
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 173477690?
The IUPAC name of CID 173477690 (CID 173477690) is not available.
What is the SMILES notation for CID 173477690?
The canonical SMILES for CID 173477690 is [B]c1cc(C(C)(C)c2cc(C)c(CC)c(C)c2)cc(C)c1C.
What is the InChIKey of CID 173477690?
The InChIKey is KPZVHEFMLNIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27B/c1-8-19-14(3)10-17(11-15(19)4)21(6,7)18-9-13(2)16(5)20(22)12-18/h9-12H,8H2,1-7H3.
What are the key properties of CID 173477690?
CID 173477690 has a molecular weight of 290.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173477690 is sourced from PubChem (CID 173477690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).