CID 158356210

C50H181BN6NaO4 — CID 158356210

About CID 158356210

CID 158356210 (PubChem CID 158356210) has the molecular formula C50H181BN6NaO4 and a molecular weight of 1089.59 g/mol.

Molecular Properties

• Compound Name: CID 158356210
• PubChem CID: 158356210
• Molecular Formula: C50H181BN6NaO4
• Molecular Weight: 1089.59 g/mol
• Exact Mass: 1089.19
• IUPAC Name: —
• SMILES: CNC(=O)c1ccc(C2CCC(C(=O)c3c(C4CC4)ccc4cncn34)CC2)cc1.CNC(=O)c1ccc(C2CCC(C(O)c3c(C4CC4)ccc4cncn34)CC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+]
• InChI: InChI=1S/C25H29N3O2.C25H27N3O2.B.Na.62H2.H/c2*1-26-25(30)20-10-4-17(5-11-20)16-2-8-19(9-3-16)24(29)23-22(18-6-7-18)13-12-21-14-27-15-28(21)23;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,10-16,18-19,24,29H,2-3,6-9H2,1H3,(H,26,30);4-5,10-16,18-19H,2-3,6-9H2,1H3,(H,26,30);;;62*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;62*1+1D
• InChIKey: CYVCRANQZPRLCT-KGSPLIQFSA-N
• XLogP: 21.29
• TPSA: 130.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.59
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of CID 158356210?

The IUPAC name of CID 158356210 (CID 158356210) is not available.

What is the SMILES notation for CID 158356210?

The canonical SMILES for CID 158356210 is CNC(=O)c1ccc(C2CCC(C(=O)c3c(C4CC4)ccc4cncn34)CC2)cc1.CNC(=O)c1ccc(C2CCC(C(O)c3c(C4CC4)ccc4cncn34)CC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+].

What is the InChIKey of CID 158356210?

The InChIKey is CYVCRANQZPRLCT-KGSPLIQFSA-N. The full InChI is InChI=1S/C25H29N3O2.C25H27N3O2.B.Na.62H2.H/c2*1-26-25(30)20-10-4-17(5-11-20)16-2-8-19(9-3-16)24(29)23-22(18-6-7-18)13-12-21-14-27-15-28(21)23;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,10-16,18-19,24,29H,2-3,6-9H2,1H3,(H,26,30);4-5,10-16,18-19H,2-3,6-9H2,1H3,(H,26,30);;;62*1H;/q;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;62*1+1D;.

What are the key properties of CID 158356210?

CID 158356210 has a molecular weight of 1089.59 g/mol, XLogP of 21.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158356210 is sourced from PubChem (CID 158356210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).