CID 160650055

C118H126BN12NaO10P — CID 160650055

About CID 160650055

CID 160650055 (PubChem CID 160650055) has the molecular formula C118H126BN12NaO10P and a molecular weight of 1937.16 g/mol.

Molecular Properties

• Compound Name: CID 160650055
• PubChem CID: 160650055
• Molecular Formula: C118H126BN12NaO10P
• Molecular Weight: 1937.16 g/mol
• Exact Mass: 1935.94
• IUPAC Name: —
• SMILES: CC(=O)O.COP(=O)(CC(=O)C1CCC2(CC1)CC2)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)CC2.O=C(CC1c2ncccc2-c2cncn21)C1CCC2(CC1)CC2.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2ncccc2-c2cncn21)C1CCC2(CC1)CC2.[B].[H-].[Na+]
• InChI: InChI=1S/C38H35N3O.C28H21N3O.C19H23N3O.C19H21N3O.C12H21O4P.C2H4O2.B.Na.H/c42-36(29-20-22-37(23-21-29)24-25-37)19-18-34-33(17-10-26-39-34)35-27-41(28-40-35)38(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32;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*23-17(13-3-5-19(6-4-13)7-8-19)10-15-18-14(2-1-9-21-18)16-11-20-12-22(15)16;1-15-17(14,16-2)9-11(13)10-3-5-12(6-4-10)7-8-12;1-2(3)4;;;/h1-19,26-29H,20-25H2;1-21H;1-2,9,11-13,15,17,23H,3-8,10H2;1-2,9,11-13,15H,3-8,10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b19-18+
• InChIKey: SNLLRPOXVWSYQX-KLHVUKEYSA-N
• XLogP: 21.12
• TPSA: 284.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.16
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 160650055?

The IUPAC name of CID 160650055 (CID 160650055) is not available.

What is the SMILES notation for CID 160650055?

The canonical SMILES for CID 160650055 is CC(=O)O.COP(=O)(CC(=O)C1CCC2(CC1)CC2)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC2(CC1)CC2.O=C(CC1c2ncccc2-c2cncn21)C1CCC2(CC1)CC2.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2ncccc2-c2cncn21)C1CCC2(CC1)CC2.[B].[H-].[Na+].

What is the InChIKey of CID 160650055?

The InChIKey is SNLLRPOXVWSYQX-KLHVUKEYSA-N. The full InChI is InChI=1S/C38H35N3O.C28H21N3O.C19H23N3O.C19H21N3O.C12H21O4P.C2H4O2.B.Na.H/c42-36(29-20-22-37(23-21-29)24-25-37)19-18-34-33(17-10-26-39-34)35-27-41(28-40-35)38(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32;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*23-17(13-3-5-19(6-4-13)7-8-19)10-15-18-14(2-1-9-21-18)16-11-20-12-22(15)16;1-15-17(14,16-2)9-11(13)10-3-5-12(6-4-10)7-8-12;1-2(3)4;;;/h1-19,26-29H,20-25H2;1-21H;1-2,9,11-13,15,17,23H,3-8,10H2;1-2,9,11-13,15H,3-8,10H2;10H,3-9H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b19-18+;;;;;;;;.

What are the key properties of CID 160650055?

CID 160650055 has a molecular weight of 1937.16 g/mol, XLogP of 21.12, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160650055 is sourced from PubChem (CID 160650055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).