CID 147993953

C30H27BNO3 — CID 147993953

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c12
InChIInChI=1S/C30H27BNO3/c1-29(2,33)30(3,4)35-31-22-14-10-18-26-27(22)21-13-9-17-25(28(21)34-26)32-23-15-7-5-11-19(23)20-12-6-8-16-24(20)32/h5-18,33H,1-4H3
InChIKeyWYGRNYQQOGUEPZ-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.49
Rot. Bonds5

About CID 147993953

CID 147993953 (PubChem CID 147993953) has the molecular formula C30H27BNO3 and a molecular weight of 460.36 g/mol.

Molecular Properties

Compound NameCID 147993953
PubChem CID147993953
Molecular FormulaC30H27BNO3
Molecular Weight460.36 g/mol
Exact Mass460.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c12
InChIInChI=1S/C30H27BNO3/c1-29(2,33)30(3,4)35-31-22-14-10-18-26-27(22)21-13-9-17-25(28(21)34-26)32-23-15-7-5-11-19(23)20-12-6-8-16-24(20)32/h5-18,33H,1-4H3
InChIKeyWYGRNYQQOGUEPZ-UHFFFAOYSA-N
XLogP6.49
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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9-(9-dibenzofuran-2-yldibenzofuran-4-yl)-3-phenylcarbazole
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(6-carbazol-9-yldibenzofuran-4-yl)-trimethyl-λ4-sulfane
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Frequently Asked Questions

What is the IUPAC name of CID 147993953?
The IUPAC name of CID 147993953 (CID 147993953) is not available.
What is the SMILES notation for CID 147993953?
The canonical SMILES for CID 147993953 is CC(C)(O)C(C)(C)O[B]c1cccc2oc3c(-n4c5ccccc5c5ccccc54)cccc3c12.
What is the InChIKey of CID 147993953?
The InChIKey is WYGRNYQQOGUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BNO3/c1-29(2,33)30(3,4)35-31-22-14-10-18-26-27(22)21-13-9-17-25(28(21)34-26)32-23-15-7-5-11-19(23)20-12-6-8-16-24(20)32/h5-18,33H,1-4H3.
What are the key properties of CID 147993953?
CID 147993953 has a molecular weight of 460.36 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147993953 is sourced from PubChem (CID 147993953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).