CID 90947359

C26H29BNO2 — CID 90947359

IUPAC—
SMILESCCc1cc2c3ccc([B]OC(C)(C)C(C)(C)O)cc3c(N)cc2c2ccccc12
InChIInChI=1S/C26H29BNO2/c1-6-16-13-21-20-12-11-17(27-30-26(4,5)25(2,3)29)14-23(20)24(28)15-22(21)19-10-8-7-9-18(16)19/h7-15,29H,6,28H2,1-5H3
InChIKeyIWQDSYBXVHBCGQ-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.10
Rot. Bonds5

About CID 90947359

CID 90947359 (PubChem CID 90947359) has the molecular formula C26H29BNO2 and a molecular weight of 398.34 g/mol.

Molecular Properties

Compound NameCID 90947359
PubChem CID90947359
Molecular FormulaC26H29BNO2
Molecular Weight398.34 g/mol
Exact Mass398.23
IUPAC Name—
SMILESCCc1cc2c3ccc([B]OC(C)(C)C(C)(C)O)cc3c(N)cc2c2ccccc12
InChIInChI=1S/C26H29BNO2/c1-6-16-13-21-20-12-11-17(27-30-26(4,5)25(2,3)29)14-23(20)24(28)15-22(21)19-10-8-7-9-18(16)19/h7-15,29H,6,28H2,1-5H3
InChIKeyIWQDSYBXVHBCGQ-UHFFFAOYSA-N
XLogP5.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 90947359?
The IUPAC name of CID 90947359 (CID 90947359) is not available.
What is the SMILES notation for CID 90947359?
The canonical SMILES for CID 90947359 is CCc1cc2c3ccc([B]OC(C)(C)C(C)(C)O)cc3c(N)cc2c2ccccc12.
What is the InChIKey of CID 90947359?
The InChIKey is IWQDSYBXVHBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BNO2/c1-6-16-13-21-20-12-11-17(27-30-26(4,5)25(2,3)29)14-23(20)24(28)15-22(21)19-10-8-7-9-18(16)19/h7-15,29H,6,28H2,1-5H3.
What are the key properties of CID 90947359?
CID 90947359 has a molecular weight of 398.34 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90947359 is sourced from PubChem (CID 90947359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).