CID 89277664

C24H14BN3O2 — CID 89277664

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(C(=O)O)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C24H14BN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30)
InChIKeyHAVRCXWFEDVISL-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.51
Rot. Bonds2

About CID 89277664

CID 89277664 (PubChem CID 89277664) has the molecular formula C24H14BN3O2 and a molecular weight of 387.21 g/mol.

Molecular Properties

Compound NameCID 89277664
PubChem CID89277664
Molecular FormulaC24H14BN3O2
Molecular Weight387.21 g/mol
Exact Mass387.12
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc4c5cc(C(=O)O)ccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C24H14BN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30)
InChIKeyHAVRCXWFEDVISL-UHFFFAOYSA-N
XLogP4.51
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 89277664?
The IUPAC name of CID 89277664 (CID 89277664) is not available.
What is the SMILES notation for CID 89277664?
The canonical SMILES for CID 89277664 is [B]c1ccc2[nH]cc(-c3nc4c5cc(C(=O)O)ccc5c5ccccc5c4[nH]3)c2c1.
What is the InChIKey of CID 89277664?
The InChIKey is HAVRCXWFEDVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BN3O2/c25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23/h1-11,26H,(H,27,28)(H,29,30).
What are the key properties of CID 89277664?
CID 89277664 has a molecular weight of 387.21 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277664 is sourced from PubChem (CID 89277664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).