CID 123282790

C27H29BN3O3 — CID 123282790

IUPAC—
SMILESCOCC1CNC(c2nc3c(ccc4cc5c(cc43)OCc3cc([B]OC(C)C)ccc3-5)[nH]2)C1
InChIInChI=1S/C27H29BN3O3/c1-15(2)34-28-19-5-6-20-18(9-19)14-33-25-11-21-17(10-22(20)25)4-7-23-26(21)31-27(30-23)24-8-16(12-29-24)13-32-3/h4-7,9-11,15-16,24,29H,8,12-14H2,1-3H3,(H,30,31)
InChIKeyHGAQHHCZHZTILX-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.24
Rot. Bonds6

About CID 123282790

CID 123282790 (PubChem CID 123282790) has the molecular formula C27H29BN3O3 and a molecular weight of 454.36 g/mol.

Molecular Properties

Compound NameCID 123282790
PubChem CID123282790
Molecular FormulaC27H29BN3O3
Molecular Weight454.36 g/mol
Exact Mass454.23
IUPAC Name—
SMILESCOCC1CNC(c2nc3c(ccc4cc5c(cc43)OCc3cc([B]OC(C)C)ccc3-5)[nH]2)C1
InChIInChI=1S/C27H29BN3O3/c1-15(2)34-28-19-5-6-20-18(9-19)14-33-25-11-21-17(10-22(20)25)4-7-23-26(21)31-27(30-23)24-8-16(12-29-24)13-32-3/h4-7,9-11,15-16,24,29H,8,12-14H2,1-3H3,(H,30,31)
InChIKeyHGAQHHCZHZTILX-UHFFFAOYSA-N
XLogP4.24
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 123282790?
The IUPAC name of CID 123282790 (CID 123282790) is not available.
What is the SMILES notation for CID 123282790?
The canonical SMILES for CID 123282790 is COCC1CNC(c2nc3c(ccc4cc5c(cc43)OCc3cc([B]OC(C)C)ccc3-5)[nH]2)C1.
What is the InChIKey of CID 123282790?
The InChIKey is HGAQHHCZHZTILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BN3O3/c1-15(2)34-28-19-5-6-20-18(9-19)14-33-25-11-21-17(10-22(20)25)4-7-23-26(21)31-27(30-23)24-8-16(12-29-24)13-32-3/h4-7,9-11,15-16,24,29H,8,12-14H2,1-3H3,(H,30,31).
What are the key properties of CID 123282790?
CID 123282790 has a molecular weight of 454.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123282790 is sourced from PubChem (CID 123282790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).