CID 159049654

C132H100B10N11O5 — CID 159049654

About CID 159049654

CID 159049654 (PubChem CID 159049654) has the molecular formula C132H100B10N11O5 and a molecular weight of 2028.44 g/mol.

Molecular Properties

• Compound Name: CID 159049654
• PubChem CID: 159049654
• Molecular Formula: C132H100B10N11O5
• Molecular Weight: 2028.44 g/mol
• Exact Mass: 2028.88
• IUPAC Name: —
• SMILES: Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccccc2c2ccncc21.Cn1c2ccccc2c2cnccc21.Cn1c2ncccc2c2cccnc21.[B][B]c1ccc2c(c1)c(=O)c1cc(C)ccc1n2-c1ccccc1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1
• InChI: InChI=1S/C20H14B2NO.4C13H9B2O.C13H11N.3C12H10N2.C11H9N3/c1-13-7-9-18-16(11-13)20(24)17-12-14(22-21)8-10-19(17)23(18)15-5-3-2-4-6-15;4*1-8-2-4-12-10(6-8)11-7-9(15-14)3-5-13(11)16-12;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-14-11-5-3-2-4-9(11)10-8-13-7-6-12(10)14;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14;1-14-10-8(4-2-6-12-10)9-5-3-7-13-11(9)14/h2-12H,1H3;4*2-7H,1H3;2-9H,1H3;3*2-8H,1H3;2-7H,1H3
• InChIKey: DILHYRIAOVQNQF-UHFFFAOYSA-N
• XLogP: 25.73
• TPSA: 163.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.44
LogP ≤ 5	25.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159049654?

The IUPAC name of CID 159049654 (CID 159049654) is not available.

What is the SMILES notation for CID 159049654?

The canonical SMILES for CID 159049654 is Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2cccnc21.Cn1c2ccccc2c2ccncc21.Cn1c2ccccc2c2cnccc21.Cn1c2ncccc2c2cccnc21.[B][B]c1ccc2c(c1)c(=O)c1cc(C)ccc1n2-c1ccccc1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.[B][B]c1ccc2oc3ccc(C)cc3c2c1.

What is the InChIKey of CID 159049654?

The InChIKey is DILHYRIAOVQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14B2NO.4C13H9B2O.C13H11N.3C12H10N2.C11H9N3/c1-13-7-9-18-16(11-13)20(24)17-12-14(22-21)8-10-19(17)23(18)15-5-3-2-4-6-15;4*1-8-2-4-12-10(6-8)11-7-9(15-14)3-5-13(11)16-12;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-14-11-7-3-2-5-9(11)10-6-4-8-13-12(10)14;1-14-11-5-3-2-4-9(11)10-8-13-7-6-12(10)14;1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14;1-14-10-8(4-2-6-12-10)9-5-3-7-13-11(9)14/h2-12H,1H3;4*2-7H,1H3;2-9H,1H3;3*2-8H,1H3;2-7H,1H3.

What are the key properties of CID 159049654?

CID 159049654 has a molecular weight of 2028.44 g/mol, XLogP of 25.73, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159049654 is sourced from PubChem (CID 159049654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).