CID 88918488

C36H56BN3O13 — CID 88918488

IUPAC—
SMILES[B]c1ccc(OCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C36H56BN3O13/c37-31-3-5-32(6-4-31)53-14-2-1-11-38-34(42)10-15-45-17-19-47-21-23-49-25-27-51-29-30-52-28-26-50-24-22-48-20-18-46-16-12-39-33(41)9-13-40-35(43)7-8-36(40)44/h3-8H,1-2,9-30H2,(H,38,42)(H,39,41)
InChIKeyFCPDJYGJGCQHIG-UHFFFAOYSA-N
MW749.66 g/mol
LogP-0.29
Rot. Bonds36

About CID 88918488

CID 88918488 (PubChem CID 88918488) has the molecular formula C36H56BN3O13 and a molecular weight of 749.66 g/mol.

Molecular Properties

Compound NameCID 88918488
PubChem CID88918488
Molecular FormulaC36H56BN3O13
Molecular Weight749.66 g/mol
Exact Mass749.39
IUPAC Name—
SMILES[B]c1ccc(OCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C36H56BN3O13/c37-31-3-5-32(6-4-31)53-14-2-1-11-38-34(42)10-15-45-17-19-47-21-23-49-25-27-51-29-30-52-28-26-50-24-22-48-20-18-46-16-12-39-33(41)9-13-40-35(43)7-8-36(40)44/h3-8H,1-2,9-30H2,(H,38,42)(H,39,41)
InChIKeyFCPDJYGJGCQHIG-UHFFFAOYSA-N
XLogP-0.29
TPSA178.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.66
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88918488?
The IUPAC name of CID 88918488 (CID 88918488) is not available.
What is the SMILES notation for CID 88918488?
The canonical SMILES for CID 88918488 is [B]c1ccc(OCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of CID 88918488?
The InChIKey is FCPDJYGJGCQHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56BN3O13/c37-31-3-5-32(6-4-31)53-14-2-1-11-38-34(42)10-15-45-17-19-47-21-23-49-25-27-51-29-30-52-28-26-50-24-22-48-20-18-46-16-12-39-33(41)9-13-40-35(43)7-8-36(40)44/h3-8H,1-2,9-30H2,(H,38,42)(H,39,41).
What are the key properties of CID 88918488?
CID 88918488 has a molecular weight of 749.66 g/mol, XLogP of -0.29, 36 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88918488 is sourced from PubChem (CID 88918488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).