CID 158283269

C114H126BN12NaO10P — CID 158283269

About CID 158283269

CID 158283269 (PubChem CID 158283269) has the molecular formula C114H126BN12NaO10P and a molecular weight of 1889.11 g/mol.

Molecular Properties

• Compound Name: CID 158283269
• PubChem CID: 158283269
• Molecular Formula: C114H126BN12NaO10P
• Molecular Weight: 1889.11 g/mol
• Exact Mass: 1887.94
• IUPAC Name: —
• SMILES: CC(=O)O.COP(=O)(CC(=O)CC1CCCCC1)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)CC1CCCCC1.O=C(CC1CCCCC1)CC1c2ncccc2-c2cncn21.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.[B].[H-].[Na+]
• InChI: InChI=1S/C37H35N3O.C28H21N3O.C18H23N3O.C18H21N3O.C11H21O4P.C2H4O2.B.Na.H/c41-33(26-29-14-5-1-6-15-29)23-24-35-34(22-13-25-38-35)36-27-40(28-39-36)37(30-16-7-2-8-17-30,31-18-9-3-10-19-31)32-20-11-4-12-21-32;32-20-27-25(17-10-18-29-27)26-19-31(21-30-26)28(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*22-14(9-13-5-2-1-3-6-13)10-16-18-15(7-4-8-20-18)17-11-19-12-21(16)17;1-14-16(13,15-2)9-11(12)8-10-6-4-3-5-7-10;1-2(3)4;;;/h2-4,7-13,16-25,27-29H,1,5-6,14-15,26H2;1-21H;4,7-8,11-14,16,22H,1-3,5-6,9-10H2;4,7-8,11-13,16H,1-3,5-6,9-10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b24-23+
• InChIKey: NHYHVSRDYBTOQV-XZRNWVAZSA-N
• XLogP: 21.12
• TPSA: 284.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.11
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158283269?

The IUPAC name of CID 158283269 (CID 158283269) is not available.

What is the SMILES notation for CID 158283269?

The canonical SMILES for CID 158283269 is CC(=O)O.COP(=O)(CC(=O)CC1CCCCC1)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)CC1CCCCC1.O=C(CC1CCCCC1)CC1c2ncccc2-c2cncn21.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.[B].[H-].[Na+].

What is the InChIKey of CID 158283269?

The InChIKey is NHYHVSRDYBTOQV-XZRNWVAZSA-N. The full InChI is InChI=1S/C37H35N3O.C28H21N3O.C18H23N3O.C18H21N3O.C11H21O4P.C2H4O2.B.Na.H/c41-33(26-29-14-5-1-6-15-29)23-24-35-34(22-13-25-38-35)36-27-40(28-39-36)37(30-16-7-2-8-17-30,31-18-9-3-10-19-31)32-20-11-4-12-21-32;32-20-27-25(17-10-18-29-27)26-19-31(21-30-26)28(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*22-14(9-13-5-2-1-3-6-13)10-16-18-15(7-4-8-20-18)17-11-19-12-21(16)17;1-14-16(13,15-2)9-11(12)8-10-6-4-3-5-7-10;1-2(3)4;;;/h2-4,7-13,16-25,27-29H,1,5-6,14-15,26H2;1-21H;4,7-8,11-14,16,22H,1-3,5-6,9-10H2;4,7-8,11-13,16H,1-3,5-6,9-10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b24-23+;;;;;;;;.

What are the key properties of CID 158283269?

CID 158283269 has a molecular weight of 1889.11 g/mol, XLogP of 21.12, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158283269 is sourced from PubChem (CID 158283269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).