CID 57190387

C36H44BN2O2 — CID 57190387

IUPAC—
SMILESCCCCCCCc1ccc(-c2ccc(O[B]Oc3ccc(-c4ccc(CCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C36H44BN2O2/c1-3-5-7-9-11-13-29-15-25-35(38-27-29)31-17-21-33(22-18-31)40-37-41-34-23-19-32(20-24-34)36-26-16-30(28-39-36)14-12-10-8-6-4-2/h15-28H,3-14H2,1-2H3
InChIKeyZHMRLUSJWHKTGQ-UHFFFAOYSA-N
MW547.57 g/mol
LogP9.83
Rot. Bonds18

About CID 57190387

CID 57190387 (PubChem CID 57190387) has the molecular formula C36H44BN2O2 and a molecular weight of 547.57 g/mol.

Molecular Properties

Compound NameCID 57190387
PubChem CID57190387
Molecular FormulaC36H44BN2O2
Molecular Weight547.57 g/mol
Exact Mass547.35
IUPAC Name—
SMILESCCCCCCCc1ccc(-c2ccc(O[B]Oc3ccc(-c4ccc(CCCCCCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C36H44BN2O2/c1-3-5-7-9-11-13-29-15-25-35(38-27-29)31-17-21-33(22-18-31)40-37-41-34-23-19-32(20-24-34)36-26-16-30(28-39-36)14-12-10-8-6-4-2/h15-28H,3-14H2,1-2H3
InChIKeyZHMRLUSJWHKTGQ-UHFFFAOYSA-N
XLogP9.83
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57190387?
The IUPAC name of CID 57190387 (CID 57190387) is not available.
What is the SMILES notation for CID 57190387?
The canonical SMILES for CID 57190387 is CCCCCCCc1ccc(-c2ccc(O[B]Oc3ccc(-c4ccc(CCCCCCC)cn4)cc3)cc2)nc1.
What is the InChIKey of CID 57190387?
The InChIKey is ZHMRLUSJWHKTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44BN2O2/c1-3-5-7-9-11-13-29-15-25-35(38-27-29)31-17-21-33(22-18-31)40-37-41-34-23-19-32(20-24-34)36-26-16-30(28-39-36)14-12-10-8-6-4-2/h15-28H,3-14H2,1-2H3.
What are the key properties of CID 57190387?
CID 57190387 has a molecular weight of 547.57 g/mol, XLogP of 9.83, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57190387 is sourced from PubChem (CID 57190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).