CID 91439207

C28H34BN3O3 — CID 91439207

IUPAC—
SMILES[B]c1ccc2cc(C3=NC4(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)CCC4CC3)ccc2c1
InChIInChI=1S/C28H34BN3O3/c1-17(2)25(30-27(34)35-3)26(33)32-14-4-5-24(32)28-13-12-21(28)9-11-23(31-28)20-7-6-19-16-22(29)10-8-18(19)15-20/h6-8,10,15-17,21,24-25H,4-5,9,11-14H2,1-3H3,(H,30,34)
InChIKeyZFCXYROUFCZJGX-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.74
Rot. Bonds5

About CID 91439207

CID 91439207 (PubChem CID 91439207) has the molecular formula C28H34BN3O3 and a molecular weight of 471.41 g/mol.

Molecular Properties

Compound NameCID 91439207
PubChem CID91439207
Molecular FormulaC28H34BN3O3
Molecular Weight471.41 g/mol
Exact Mass471.27
IUPAC Name—
SMILES[B]c1ccc2cc(C3=NC4(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)CCC4CC3)ccc2c1
InChIInChI=1S/C28H34BN3O3/c1-17(2)25(30-27(34)35-3)26(33)32-14-4-5-24(32)28-13-12-21(28)9-11-23(31-28)20-7-6-19-16-22(29)10-8-18(19)15-20/h6-8,10,15-17,21,24-25H,4-5,9,11-14H2,1-3H3,(H,30,34)
InChIKeyZFCXYROUFCZJGX-UHFFFAOYSA-N
XLogP3.74
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 91439207?
The IUPAC name of CID 91439207 (CID 91439207) is not available.
What is the SMILES notation for CID 91439207?
The canonical SMILES for CID 91439207 is [B]c1ccc2cc(C3=NC4(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)CCC4CC3)ccc2c1.
What is the InChIKey of CID 91439207?
The InChIKey is ZFCXYROUFCZJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BN3O3/c1-17(2)25(30-27(34)35-3)26(33)32-14-4-5-24(32)28-13-12-21(28)9-11-23(31-28)20-7-6-19-16-22(29)10-8-18(19)15-20/h6-8,10,15-17,21,24-25H,4-5,9,11-14H2,1-3H3,(H,30,34).
What are the key properties of CID 91439207?
CID 91439207 has a molecular weight of 471.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91439207 is sourced from PubChem (CID 91439207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).