CID 158110908

C30H52B4N4O4 — CID 158110908

IUPAC—
SMILES[B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2C.[B]C1(O)CC2CCC(C1)N2C
InChIInChI=1S/2C8H14BNO.2C7H12BNO/c2*1-10-6-2-3-7(10)5-8(9,11)4-6;2*8-7(10)3-5-1-2-6(4-7)9-5/h2*6-7,11H,2-5H2,1H3;2*5-6,9-10H,1-4H2
InChIKeyJJOLDPOYTVMACR-UHFFFAOYSA-N
MW576.02 g/mol
LogP-0.28
Rot. Bonds

About CID 158110908

CID 158110908 (PubChem CID 158110908) has the molecular formula C30H52B4N4O4 and a molecular weight of 576.02 g/mol.

Molecular Properties

Compound NameCID 158110908
PubChem CID158110908
Molecular FormulaC30H52B4N4O4
Molecular Weight576.02 g/mol
Exact Mass576.44
IUPAC Name—
SMILES[B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2C.[B]C1(O)CC2CCC(C1)N2C
InChIInChI=1S/2C8H14BNO.2C7H12BNO/c2*1-10-6-2-3-7(10)5-8(9,11)4-6;2*8-7(10)3-5-1-2-6(4-7)9-5/h2*6-7,11H,2-5H2,1H3;2*5-6,9-10H,1-4H2
InChIKeyJJOLDPOYTVMACR-UHFFFAOYSA-N
XLogP-0.28
TPSA111.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 158110908?
The IUPAC name of CID 158110908 (CID 158110908) is not available.
What is the SMILES notation for CID 158110908?
The canonical SMILES for CID 158110908 is [B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2.[B]C1(O)CC2CCC(C1)N2C.[B]C1(O)CC2CCC(C1)N2C.
What is the InChIKey of CID 158110908?
The InChIKey is JJOLDPOYTVMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14BNO.2C7H12BNO/c2*1-10-6-2-3-7(10)5-8(9,11)4-6;2*8-7(10)3-5-1-2-6(4-7)9-5/h2*6-7,11H,2-5H2,1H3;2*5-6,9-10H,1-4H2.
What are the key properties of CID 158110908?
CID 158110908 has a molecular weight of 576.02 g/mol, XLogP of -0.28, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158110908 is sourced from PubChem (CID 158110908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).