CID 89277516

C23H15BN4 — CID 89277516

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(N)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H15BN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28)
InChIKeyMKCHPTKADHLHKQ-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.39
Rot. Bonds1

About CID 89277516

CID 89277516 (PubChem CID 89277516) has the molecular formula C23H15BN4 and a molecular weight of 358.21 g/mol.

Molecular Properties

Compound NameCID 89277516
PubChem CID89277516
Molecular FormulaC23H15BN4
Molecular Weight358.21 g/mol
Exact Mass358.14
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(N)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C23H15BN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28)
InChIKeyMKCHPTKADHLHKQ-UHFFFAOYSA-N
XLogP4.39
TPSA70.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277516?
The IUPAC name of CID 89277516 (CID 89277516) is not available.
What is the SMILES notation for CID 89277516?
The canonical SMILES for CID 89277516 is [B]c1ccc2[nH]cc(-c3nc4c5cc(N)ccc5c5ccccc5c4[nH]3)c2c1.
What is the InChIKey of CID 89277516?
The InChIKey is MKCHPTKADHLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BN4/c24-12-5-8-20-17(9-12)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-6-13(25)10-18(15)22(21)28-23/h1-11,26H,25H2,(H,27,28).
What are the key properties of CID 89277516?
CID 89277516 has a molecular weight of 358.21 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277516 is sourced from PubChem (CID 89277516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).