CID 159629634

C114H114BCl4F4N8NaO10P — CID 159629634

About CID 159629634

CID 159629634 (PubChem CID 159629634) has the molecular formula C114H114BCl4F4N8NaO10P and a molecular weight of 2038.79 g/mol.

Molecular Properties

• Compound Name: CID 159629634
• PubChem CID: 159629634
• Molecular Formula: C114H114BCl4F4N8NaO10P
• Molecular Weight: 2038.79 g/mol
• Exact Mass: 2035.71
• IUPAC Name: —
• SMILES: CC(=O)O.COP(=O)(CC(=O)C1(F)CCCCC1)OC.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1(F)CCCCC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.[B].[H-].[Na+]
• InChI: InChI=1S/C37H32ClFN2O.C29H21ClN2O.C18H20ClFN2O.C18H18ClFN2O.C10H18FO4P.C2H4O2.B.Na.H/c38-33-21-13-20-32(31(33)22-23-35(42)36(39)24-11-4-12-25-36)34-26-41(27-40-34)37(28-14-5-1-6-15-28,29-16-7-2-8-17-29)30-18-9-3-10-19-30;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18;1-14-16(13,15-2)8-9(12)10(11)6-4-3-5-7-10;1-2(3)4;;;/h1-3,5-10,13-23,26-27H,4,11-12,24-25H2;1-21H;4-6,10-11,14,16,23H,1-3,7-9H2;4-6,10-11,14H,1-3,7-9H2;3-8H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b23-22+
• InChIKey: GRLOFIQEPUZHPP-CUBODCQESA-N
• XLogP: 24.96
• TPSA: 232.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2038.79
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 159629634?

The IUPAC name of CID 159629634 (CID 159629634) is not available.

What is the SMILES notation for CID 159629634?

The canonical SMILES for CID 159629634 is CC(=O)O.COP(=O)(CC(=O)C1(F)CCCCC1)OC.O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1(F)CCCCC1.O=C(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.O=Cc1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.[B].[H-].[Na+].

What is the InChIKey of CID 159629634?

The InChIKey is GRLOFIQEPUZHPP-CUBODCQESA-N. The full InChI is InChI=1S/C37H32ClFN2O.C29H21ClN2O.C18H20ClFN2O.C18H18ClFN2O.C10H18FO4P.C2H4O2.B.Na.H/c38-33-21-13-20-32(31(33)22-23-35(42)36(39)24-11-4-12-25-36)34-26-41(27-40-34)37(28-14-5-1-6-15-28,29-16-7-2-8-17-29)30-18-9-3-10-19-30;30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18;1-14-16(13,15-2)8-9(12)10(11)6-4-3-5-7-10;1-2(3)4;;;/h1-3,5-10,13-23,26-27H,4,11-12,24-25H2;1-21H;4-6,10-11,14,16,23H,1-3,7-9H2;4-6,10-11,14H,1-3,7-9H2;3-8H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b23-22+;;;;;;;;.

What are the key properties of CID 159629634?

CID 159629634 has a molecular weight of 2038.79 g/mol, XLogP of 24.96, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159629634 is sourced from PubChem (CID 159629634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).