CID 140847955

C34H49BN6O6 — CID 140847955

About CID 140847955

CID 140847955 (PubChem CID 140847955) has the molecular formula C34H49BN6O6 and a molecular weight of 648.61 g/mol.

Molecular Properties

• Compound Name: CID 140847955
• PubChem CID: 140847955
• Molecular Formula: C34H49BN6O6
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.38
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(C/C=C/Cn3cc(-c4ccccn4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C34H49BN6O6/c1-9-27-34(7)30(41(32(44)47-34)17-13-12-16-40-20-26(38-39-40)25-14-10-11-15-36-25)24(5)37-19-21(2)18-33(6,45-8)29(35)22(3)28(42)23(4)31(43)46-27/h10-15,20-24,27,29-30,37H,9,16-19H2,1-8H3/b13-12+/t21-,22+,23-,24-,27-,29-,30-,33-,34-/m1/s1
• InChIKey: CJNILWIXBMEZTI-XMZJHIFCSA-N
• XLogP: 4.02
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 140847955?

The IUPAC name of CID 140847955 (CID 140847955) is not available.

What is the SMILES notation for CID 140847955?

The canonical SMILES for CID 140847955 is [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(C/C=C/Cn3cc(-c4ccccn4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140847955?

The InChIKey is CJNILWIXBMEZTI-XMZJHIFCSA-N. The full InChI is InChI=1S/C34H49BN6O6/c1-9-27-34(7)30(41(32(44)47-34)17-13-12-16-40-20-26(38-39-40)25-14-10-11-15-36-25)24(5)37-19-21(2)18-33(6,45-8)29(35)22(3)28(42)23(4)31(43)46-27/h10-15,20-24,27,29-30,37H,9,16-19H2,1-8H3/b13-12+/t21-,22+,23-,24-,27-,29-,30-,33-,34-/m1/s1.

What are the key properties of CID 140847955?

CID 140847955 has a molecular weight of 648.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140847955 is sourced from PubChem (CID 140847955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).