CID 174072504

C27H22B2N2O — CID 174072504

IUPAC—
SMILES[B]C([B])(c1ccnc(-c2cccc3c2oc2nc4ccccc4cc23)c1)C1CCCCC1
InChIInChI=1S/C27H22B2N2O/c28-27(29,18-8-2-1-3-9-18)19-13-14-30-24(16-19)21-11-6-10-20-22-15-17-7-4-5-12-23(17)31-26(22)32-25(20)21/h4-7,10-16,18H,1-3,8-9H2
InChIKeyDQEZVRHIGXTTNO-UHFFFAOYSA-N
MW412.11 g/mol
LogP6.27
Rot. Bonds3

About CID 174072504

CID 174072504 (PubChem CID 174072504) has the molecular formula C27H22B2N2O and a molecular weight of 412.11 g/mol.

Molecular Properties

Compound NameCID 174072504
PubChem CID174072504
Molecular FormulaC27H22B2N2O
Molecular Weight412.11 g/mol
Exact Mass412.19
IUPAC Name—
SMILES[B]C([B])(c1ccnc(-c2cccc3c2oc2nc4ccccc4cc23)c1)C1CCCCC1
InChIInChI=1S/C27H22B2N2O/c28-27(29,18-8-2-1-3-9-18)19-13-14-30-24(16-19)21-11-6-10-20-22-15-17-7-4-5-12-23(17)31-26(22)32-25(20)21/h4-7,10-16,18H,1-3,8-9H2
InChIKeyDQEZVRHIGXTTNO-UHFFFAOYSA-N
XLogP6.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.11
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174072504?
The IUPAC name of CID 174072504 (CID 174072504) is not available.
What is the SMILES notation for CID 174072504?
The canonical SMILES for CID 174072504 is [B]C([B])(c1ccnc(-c2cccc3c2oc2nc4ccccc4cc23)c1)C1CCCCC1.
What is the InChIKey of CID 174072504?
The InChIKey is DQEZVRHIGXTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22B2N2O/c28-27(29,18-8-2-1-3-9-18)19-13-14-30-24(16-19)21-11-6-10-20-22-15-17-7-4-5-12-23(17)31-26(22)32-25(20)21/h4-7,10-16,18H,1-3,8-9H2.
What are the key properties of CID 174072504?
CID 174072504 has a molecular weight of 412.11 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072504 is sourced from PubChem (CID 174072504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).