CID 88891840

C26H28BN3O3S — CID 88891840

IUPAC—
SMILES[B]CC(=O)Nc1cc2c(cc1OC)CCn1c(C(=O)N3CCCC3(C)C)cc(-c3cccs3)c1-2
InChIInChI=1S/C26H28BN3O3S/c1-26(2)8-5-9-30(26)25(32)20-14-18(22-6-4-11-34-22)24-17-13-19(28-23(31)15-27)21(33-3)12-16(17)7-10-29(20)24/h4,6,11-14H,5,7-10,15H2,1-3H3,(H,28,31)
InChIKeyJLPRKSCVYOWYOQ-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.99
Rot. Bonds5

About CID 88891840

CID 88891840 (PubChem CID 88891840) has the molecular formula C26H28BN3O3S and a molecular weight of 473.41 g/mol.

Molecular Properties

Compound NameCID 88891840
PubChem CID88891840
Molecular FormulaC26H28BN3O3S
Molecular Weight473.41 g/mol
Exact Mass473.19
IUPAC Name—
SMILES[B]CC(=O)Nc1cc2c(cc1OC)CCn1c(C(=O)N3CCCC3(C)C)cc(-c3cccs3)c1-2
InChIInChI=1S/C26H28BN3O3S/c1-26(2)8-5-9-30(26)25(32)20-14-18(22-6-4-11-34-22)24-17-13-19(28-23(31)15-27)21(33-3)12-16(17)7-10-29(20)24/h4,6,11-14H,5,7-10,15H2,1-3H3,(H,28,31)
InChIKeyJLPRKSCVYOWYOQ-UHFFFAOYSA-N
XLogP4.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 88891840?
The IUPAC name of CID 88891840 (CID 88891840) is not available.
What is the SMILES notation for CID 88891840?
The canonical SMILES for CID 88891840 is [B]CC(=O)Nc1cc2c(cc1OC)CCn1c(C(=O)N3CCCC3(C)C)cc(-c3cccs3)c1-2.
What is the InChIKey of CID 88891840?
The InChIKey is JLPRKSCVYOWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BN3O3S/c1-26(2)8-5-9-30(26)25(32)20-14-18(22-6-4-11-34-22)24-17-13-19(28-23(31)15-27)21(33-3)12-16(17)7-10-29(20)24/h4,6,11-14H,5,7-10,15H2,1-3H3,(H,28,31).
What are the key properties of CID 88891840?
CID 88891840 has a molecular weight of 473.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88891840 is sourced from PubChem (CID 88891840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).