CID 136851480

C20H18BN4 — CID 136851480

IUPAC—
SMILESCc1cc(-c2ccccc2)nn1[B]n1nc(-c2ccccc2)cc1C
InChIInChI=1S/C20H18BN4/c1-15-13-19(17-9-5-3-6-10-17)22-24(15)21-25-16(2)14-20(23-25)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyVNNXQKCJJNUBRS-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.96
Rot. Bonds4

About CID 136851480

CID 136851480 (PubChem CID 136851480) has the molecular formula C20H18BN4 and a molecular weight of 325.20 g/mol.

Molecular Properties

Compound NameCID 136851480
PubChem CID136851480
Molecular FormulaC20H18BN4
Molecular Weight325.20 g/mol
Exact Mass325.16
IUPAC Name—
SMILESCc1cc(-c2ccccc2)nn1[B]n1nc(-c2ccccc2)cc1C
InChIInChI=1S/C20H18BN4/c1-15-13-19(17-9-5-3-6-10-17)22-24(15)21-25-16(2)14-20(23-25)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyVNNXQKCJJNUBRS-UHFFFAOYSA-N
XLogP3.96
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.96
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 136851480?
The IUPAC name of CID 136851480 (CID 136851480) is not available.
What is the SMILES notation for CID 136851480?
The canonical SMILES for CID 136851480 is Cc1cc(-c2ccccc2)nn1[B]n1nc(-c2ccccc2)cc1C.
What is the InChIKey of CID 136851480?
The InChIKey is VNNXQKCJJNUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN4/c1-15-13-19(17-9-5-3-6-10-17)22-24(15)21-25-16(2)14-20(23-25)18-11-7-4-8-12-18/h3-14H,1-2H3.
What are the key properties of CID 136851480?
CID 136851480 has a molecular weight of 325.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136851480 is sourced from PubChem (CID 136851480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).