CID 159856801

C38H49B6FN4 — CID 159856801

IUPAC—
SMILES[B]C1CCC(C)CC1.[B]C1CCN(C)CC1.[B]c1ccc(C)c(F)c1.[B]c1ccc(C)cc1.[B]c1ccc(C)nc1.[B]c1cnc(C)nc1
InChIInChI=1S/C7H6BF.C7H13B.C7H7B.C6H12BN.C6H6BN.C5H5BN2/c1-5-2-3-6(8)4-7(5)9;2*1-6-2-4-7(8)5-3-6;1-8-4-2-6(7)3-5-8;1-5-2-3-6(7)4-8-5;1-4-7-2-5(6)3-8-4/h2-4H,1H3;6-7H,2-5H2,1H3;2-5H,1H3;6H,2-5H2,1H3;2-4H,1H3;2-3H,1H3
InChIKeyPWLIJKBMBOMNGL-UHFFFAOYSA-N
MW645.71 g/mol
LogP4.30
Rot. Bonds

About CID 159856801

CID 159856801 (PubChem CID 159856801) has the molecular formula C38H49B6FN4 and a molecular weight of 645.71 g/mol.

Molecular Properties

Compound NameCID 159856801
PubChem CID159856801
Molecular FormulaC38H49B6FN4
Molecular Weight645.71 g/mol
Exact Mass646.45
IUPAC Name—
SMILES[B]C1CCC(C)CC1.[B]C1CCN(C)CC1.[B]c1ccc(C)c(F)c1.[B]c1ccc(C)cc1.[B]c1ccc(C)nc1.[B]c1cnc(C)nc1
InChIInChI=1S/C7H6BF.C7H13B.C7H7B.C6H12BN.C6H6BN.C5H5BN2/c1-5-2-3-6(8)4-7(5)9;2*1-6-2-4-7(8)5-3-6;1-8-4-2-6(7)3-5-8;1-5-2-3-6(7)4-8-5;1-4-7-2-5(6)3-8-4/h2-4H,1H3;6-7H,2-5H2,1H3;2-5H,1H3;6H,2-5H2,1H3;2-4H,1H3;2-3H,1H3
InChIKeyPWLIJKBMBOMNGL-UHFFFAOYSA-N
XLogP4.30
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 54.30
H-Bond Donors ≤ 50
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 159856801?
The IUPAC name of CID 159856801 (CID 159856801) is not available.
What is the SMILES notation for CID 159856801?
The canonical SMILES for CID 159856801 is [B]C1CCC(C)CC1.[B]C1CCN(C)CC1.[B]c1ccc(C)c(F)c1.[B]c1ccc(C)cc1.[B]c1ccc(C)nc1.[B]c1cnc(C)nc1.
What is the InChIKey of CID 159856801?
The InChIKey is PWLIJKBMBOMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF.C7H13B.C7H7B.C6H12BN.C6H6BN.C5H5BN2/c1-5-2-3-6(8)4-7(5)9;2*1-6-2-4-7(8)5-3-6;1-8-4-2-6(7)3-5-8;1-5-2-3-6(7)4-8-5;1-4-7-2-5(6)3-8-4/h2-4H,1H3;6-7H,2-5H2,1H3;2-5H,1H3;6H,2-5H2,1H3;2-4H,1H3;2-3H,1H3.
What are the key properties of CID 159856801?
CID 159856801 has a molecular weight of 645.71 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159856801 is sourced from PubChem (CID 159856801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).