CID 158667663

C123H128BF8N12NaO13P — CID 158667663

IUPAC—
SMILESCC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(CC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C39H35F2N3O2.C31H25N3O2.C21H23F2N3O.C20H23F2N3O2.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-28(23-25-38)36(45)20-19-34-33(18-21-37(43-34)46-32-16-17-32)35-26-44(27-42-35)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;35-21-29-27(18-19-30(33-29)36-26-16-17-26)28-20-34(22-32-28)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;22-21(23)7-5-14(6-8-21)19(27)10-17-20-16(18-11-24-12-26(17)18)4-3-15(25-20)9-13-1-2-13;21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-28,32H,16-17,22-25H2;1-15,18-22,26H,16-17H2;3-4,11-14,17H,1-2,5-10H2;3-4,10-13,15,17,26H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b20-19+;;;;;;;;/t;;;15-,17+;;;;;/m...1...../s1
InChIKeySPCHKQXYTUZUAD-WQHAYZCQSA-N
MW2199.21 g/mol
LogP23.12
Rot. Bonds33

About CID 158667663

CID 158667663 (PubChem CID 158667663) has the molecular formula C123H128BF8N12NaO13P and a molecular weight of 2199.21 g/mol.

Molecular Properties

Compound NameCID 158667663
PubChem CID158667663
Molecular FormulaC123H128BF8N12NaO13P
Molecular Weight2199.21 g/mol
Exact Mass2197.93
IUPAC Name—
SMILESCC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(CC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C39H35F2N3O2.C31H25N3O2.C21H23F2N3O.C20H23F2N3O2.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-28(23-25-38)36(45)20-19-34-33(18-21-37(43-34)46-32-16-17-32)35-26-44(27-42-35)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;35-21-29-27(18-19-30(33-29)36-26-16-17-26)28-20-34(22-32-28)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;22-21(23)7-5-14(6-8-21)19(27)10-17-20-16(18-11-24-12-26(17)18)4-3-15(25-20)9-13-1-2-13;21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-28,32H,16-17,22-25H2;1-15,18-22,26H,16-17H2;3-4,11-14,17H,1-2,5-10H2;3-4,10-13,15,17,26H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b20-19+;;;;;;;;/t;;;15-,17+;;;;;/m...1...../s1
InChIKeySPCHKQXYTUZUAD-WQHAYZCQSA-N
XLogP23.12
TPSA311.87 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.21
LogP ≤ 523.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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'}

Analyze CID 158667663 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158667663?
The IUPAC name of CID 158667663 (CID 158667663) is not available.
What is the SMILES notation for CID 158667663?
The canonical SMILES for CID 158667663 is CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(CC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(OC2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 158667663?
The InChIKey is SPCHKQXYTUZUAD-WQHAYZCQSA-N. The full InChI is InChI=1S/C39H35F2N3O2.C31H25N3O2.C21H23F2N3O.C20H23F2N3O2.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-28(23-25-38)36(45)20-19-34-33(18-21-37(43-34)46-32-16-17-32)35-26-44(27-42-35)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31;35-21-29-27(18-19-30(33-29)36-26-16-17-26)28-20-34(22-32-28)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;22-21(23)7-5-14(6-8-21)19(27)10-17-20-16(18-11-24-12-26(17)18)4-3-15(25-20)9-13-1-2-13;21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-28,32H,16-17,22-25H2;1-15,18-22,26H,16-17H2;3-4,11-14,17H,1-2,5-10H2;3-4,10-13,15,17,26H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b20-19+;;;;;;;;/t;;;15-,17+;;;;;/m...1...../s1.
What are the key properties of CID 158667663?
CID 158667663 has a molecular weight of 2199.21 g/mol, XLogP of 23.12, 33 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158667663 is sourced from PubChem (CID 158667663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).