CID 145412704

C36H32BN2O2 — CID 145412704

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cccnc1-2
InChIInChI=1S/C36H32BN2O2/c1-34(2,40)35(3,4)41-37-24-20-21-26-30(23-24)36(29-17-12-22-38-33(26)29)27-15-8-10-18-31(27)39(25-13-6-5-7-14-25)32-19-11-9-16-28(32)36/h5-23,40H,1-4H3
InChIKeyWIVVDHYWZUJEQO-UHFFFAOYSA-N
MW535.48 g/mol
LogP7.04
Rot. Bonds5

About CID 145412704

CID 145412704 (PubChem CID 145412704) has the molecular formula C36H32BN2O2 and a molecular weight of 535.48 g/mol.

Molecular Properties

Compound NameCID 145412704
PubChem CID145412704
Molecular FormulaC36H32BN2O2
Molecular Weight535.48 g/mol
Exact Mass535.26
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cccnc1-2
InChIInChI=1S/C36H32BN2O2/c1-34(2,40)35(3,4)41-37-24-20-21-26-30(23-24)36(29-17-12-22-38-33(26)29)27-15-8-10-18-31(27)39(25-13-6-5-7-14-25)32-19-11-9-16-28(32)36/h5-23,40H,1-4H3
InChIKeyWIVVDHYWZUJEQO-UHFFFAOYSA-N
XLogP7.04
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 145412704?
The IUPAC name of CID 145412704 (CID 145412704) is not available.
What is the SMILES notation for CID 145412704?
The canonical SMILES for CID 145412704 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3ccccc3N(c3ccccc3)c3ccccc31)c1cccnc1-2.
What is the InChIKey of CID 145412704?
The InChIKey is WIVVDHYWZUJEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BN2O2/c1-34(2,40)35(3,4)41-37-24-20-21-26-30(23-24)36(29-17-12-22-38-33(26)29)27-15-8-10-18-31(27)39(25-13-6-5-7-14-25)32-19-11-9-16-28(32)36/h5-23,40H,1-4H3.
What are the key properties of CID 145412704?
CID 145412704 has a molecular weight of 535.48 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145412704 is sourced from PubChem (CID 145412704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).