CID 88985324

C25H21BN4O — CID 88985324

IUPAC—
SMILES[B]c1ccc2c3nc4ccc(N(CC)CC)cc4oc-3c/c(=N\c3ccncc3)c2c1
InChIInChI=1S/C25H21BN4O/c1-3-30(4-2)18-6-8-21-23(14-18)31-24-15-22(28-17-9-11-27-12-10-17)20-13-16(26)5-7-19(20)25(24)29-21/h5-15H,3-4H2,1-2H3/b28-22+
InChIKeyDODHAEOAVXAMJT-XAYXJRQQSA-N
MW404.28 g/mol
LogP4.35
Rot. Bonds4

About CID 88985324

CID 88985324 (PubChem CID 88985324) has the molecular formula C25H21BN4O and a molecular weight of 404.28 g/mol.

Molecular Properties

Compound NameCID 88985324
PubChem CID88985324
Molecular FormulaC25H21BN4O
Molecular Weight404.28 g/mol
Exact Mass404.18
IUPAC Name—
SMILES[B]c1ccc2c3nc4ccc(N(CC)CC)cc4oc-3c/c(=N\c3ccncc3)c2c1
InChIInChI=1S/C25H21BN4O/c1-3-30(4-2)18-6-8-21-23(14-18)31-24-15-22(28-17-9-11-27-12-10-17)20-13-16(26)5-7-19(20)25(24)29-21/h5-15H,3-4H2,1-2H3/b28-22+
InChIKeyDODHAEOAVXAMJT-XAYXJRQQSA-N
XLogP4.35
TPSA54.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 88985324?
The IUPAC name of CID 88985324 (CID 88985324) is not available.
What is the SMILES notation for CID 88985324?
The canonical SMILES for CID 88985324 is [B]c1ccc2c3nc4ccc(N(CC)CC)cc4oc-3c/c(=N\c3ccncc3)c2c1.
What is the InChIKey of CID 88985324?
The InChIKey is DODHAEOAVXAMJT-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H21BN4O/c1-3-30(4-2)18-6-8-21-23(14-18)31-24-15-22(28-17-9-11-27-12-10-17)20-13-16(26)5-7-19(20)25(24)29-21/h5-15H,3-4H2,1-2H3/b28-22+.
What are the key properties of CID 88985324?
CID 88985324 has a molecular weight of 404.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88985324 is sourced from PubChem (CID 88985324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).