CID 139166817

C50H34B2N4O2 — CID 139166817

IUPAC—
SMILESc1ccc(-n2c3[n+](c4ccccc42)[B-]2(Oc4ccccc4-3)c3ccccc3[B-]3(Oc4ccccc4-c4n(-c5ccccc5)c5ccccc5[n+]43)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4O2/c1-3-19-35(20-4-1)53-43-29-13-15-31-45(43)55-49(53)37-23-7-17-33-47(37)57-51(55)39-25-9-11-27-41(39)52(42-28-12-10-26-40(42)51)56-46-32-16-14-30-44(46)54(36-21-5-2-6-22-36)50(56)38-24-8-18-34-48(38)58-52/h1-34H
InChIKeyKSLMJALYHXVDJY-UHFFFAOYSA-N
MW744.47 g/mol
LogP6.79
Rot. Bonds2

About CID 139166817

CID 139166817 (PubChem CID 139166817) has the molecular formula C50H34B2N4O2 and a molecular weight of 744.47 g/mol.

Molecular Properties

Compound NameCID 139166817
PubChem CID139166817
Molecular FormulaC50H34B2N4O2
Molecular Weight744.47 g/mol
Exact Mass744.29
IUPAC Name—
SMILESc1ccc(-n2c3[n+](c4ccccc42)[B-]2(Oc4ccccc4-3)c3ccccc3[B-]3(Oc4ccccc4-c4n(-c5ccccc5)c5ccccc5[n+]43)c3ccccc32)cc1
InChIInChI=1S/C50H34B2N4O2/c1-3-19-35(20-4-1)53-43-29-13-15-31-45(43)55-49(53)37-23-7-17-33-47(37)57-51(55)39-25-9-11-27-41(39)52(42-28-12-10-26-40(42)51)56-46-32-16-14-30-44(46)54(36-21-5-2-6-22-36)50(56)38-24-8-18-34-48(38)58-52/h1-34H
InChIKeyKSLMJALYHXVDJY-UHFFFAOYSA-N
XLogP6.79
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.47
LogP ≤ 56.79
H-Bond Donors ≤ 50
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 139166817?
The IUPAC name of CID 139166817 (CID 139166817) is not available.
What is the SMILES notation for CID 139166817?
The canonical SMILES for CID 139166817 is c1ccc(-n2c3[n+](c4ccccc42)[B-]2(Oc4ccccc4-3)c3ccccc3[B-]3(Oc4ccccc4-c4n(-c5ccccc5)c5ccccc5[n+]43)c3ccccc32)cc1.
What is the InChIKey of CID 139166817?
The InChIKey is KSLMJALYHXVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34B2N4O2/c1-3-19-35(20-4-1)53-43-29-13-15-31-45(43)55-49(53)37-23-7-17-33-47(37)57-51(55)39-25-9-11-27-41(39)52(42-28-12-10-26-40(42)51)56-46-32-16-14-30-44(46)54(36-21-5-2-6-22-36)50(56)38-24-8-18-34-48(38)58-52/h1-34H.
What are the key properties of CID 139166817?
CID 139166817 has a molecular weight of 744.47 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139166817 is sourced from PubChem (CID 139166817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).