CID 174041472

C26H36BN — CID 174041472

IUPAC—
SMILES[B]C(C)(C)c1cc(-c2ccc(C(C)(C)C)cc2)ncc1C(C)(C)C1CCCC1
InChIInChI=1S/C26H36BN/c1-24(2,3)19-14-12-18(13-15-19)23-16-21(26(6,7)27)22(17-28-23)25(4,5)20-10-8-9-11-20/h12-17,20H,8-11H2,1-7H3
InChIKeyFELJTTZUZTUWNS-UHFFFAOYSA-N
MW373.39 g/mol
LogP6.92
Rot. Bonds4

About CID 174041472

CID 174041472 (PubChem CID 174041472) has the molecular formula C26H36BN and a molecular weight of 373.39 g/mol.

Molecular Properties

Compound NameCID 174041472
PubChem CID174041472
Molecular FormulaC26H36BN
Molecular Weight373.39 g/mol
Exact Mass373.29
IUPAC Name—
SMILES[B]C(C)(C)c1cc(-c2ccc(C(C)(C)C)cc2)ncc1C(C)(C)C1CCCC1
InChIInChI=1S/C26H36BN/c1-24(2,3)19-14-12-18(13-15-19)23-16-21(26(6,7)27)22(17-28-23)25(4,5)20-10-8-9-11-20/h12-17,20H,8-11H2,1-7H3
InChIKeyFELJTTZUZTUWNS-UHFFFAOYSA-N
XLogP6.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.39
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 174041472?
The IUPAC name of CID 174041472 (CID 174041472) is not available.
What is the SMILES notation for CID 174041472?
The canonical SMILES for CID 174041472 is [B]C(C)(C)c1cc(-c2ccc(C(C)(C)C)cc2)ncc1C(C)(C)C1CCCC1.
What is the InChIKey of CID 174041472?
The InChIKey is FELJTTZUZTUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BN/c1-24(2,3)19-14-12-18(13-15-19)23-16-21(26(6,7)27)22(17-28-23)25(4,5)20-10-8-9-11-20/h12-17,20H,8-11H2,1-7H3.
What are the key properties of CID 174041472?
CID 174041472 has a molecular weight of 373.39 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041472 is sourced from PubChem (CID 174041472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).