CID 157165057

C111H111BF12N12NaO7 — CID 157165057

IUPAC—
SMILESC.C.CC(=O)O.CCC(=O)C1CCC(F)(F)CC1.O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C36H30F3N3O.C28H20FN3O.C17H18F3N3O.C17H16F3N3O.C9H14F2O.C2H4O2.2CH4.B.Na.H/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;29-27-17-16-24(26(19-33)31-27)25-18-32(20-30-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;1-2-8(12)7-3-5-9(10,11)6-4-7;1-2(3)4;;;;;/h1-19,24-26H,20-23H2;1-20H;1-2,8-10,12,14,24H,3-7H2;1-2,8-10,12H,3-7H2;7H,2-6H2,1H3;1H3,(H,3,4);2*1H4;;;/q;;;;;;;;;+1;-1/b18-17+;;;;;;;;;;
InChIKeyMFZCPBNXTMWOCJ-LCZGDFDKSA-N
MW1986.96 g/mol
LogP22.29
Rot. Bonds22

About CID 157165057

CID 157165057 (PubChem CID 157165057) has the molecular formula C111H111BF12N12NaO7 and a molecular weight of 1986.96 g/mol.

Molecular Properties

Compound NameCID 157165057
PubChem CID157165057
Molecular FormulaC111H111BF12N12NaO7
Molecular Weight1986.96 g/mol
Exact Mass1985.85
IUPAC Name—
SMILESC.C.CC(=O)O.CCC(=O)C1CCC(F)(F)CC1.O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C36H30F3N3O.C28H20FN3O.C17H18F3N3O.C17H16F3N3O.C9H14F2O.C2H4O2.2CH4.B.Na.H/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;29-27-17-16-24(26(19-33)31-27)25-18-32(20-30-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;1-2-8(12)7-3-5-9(10,11)6-4-7;1-2(3)4;;;;;/h1-19,24-26H,20-23H2;1-20H;1-2,8-10,12,14,24H,3-7H2;1-2,8-10,12H,3-7H2;7H,2-6H2,1H3;1H3,(H,3,4);2*1H4;;;/q;;;;;;;;;+1;-1/b18-17+;;;;;;;;;;
InChIKeyMFZCPBNXTMWOCJ-LCZGDFDKSA-N
XLogP22.29
TPSA248.65 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.96
LogP ≤ 522.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157165057?
The IUPAC name of CID 157165057 (CID 157165057) is not available.
What is the SMILES notation for CID 157165057?
The canonical SMILES for CID 157165057 is C.C.CC(=O)O.CCC(=O)C1CCC(F)(F)CC1.O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 157165057?
The InChIKey is MFZCPBNXTMWOCJ-LCZGDFDKSA-N. The full InChI is InChI=1S/C36H30F3N3O.C28H20FN3O.C17H18F3N3O.C17H16F3N3O.C9H14F2O.C2H4O2.2CH4.B.Na.H/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;29-27-17-16-24(26(19-33)31-27)25-18-32(20-30-25)28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;1-2-8(12)7-3-5-9(10,11)6-4-7;1-2(3)4;;;;;/h1-19,24-26H,20-23H2;1-20H;1-2,8-10,12,14,24H,3-7H2;1-2,8-10,12H,3-7H2;7H,2-6H2,1H3;1H3,(H,3,4);2*1H4;;;/q;;;;;;;;;+1;-1/b18-17+;;;;;;;;;;.
What are the key properties of CID 157165057?
CID 157165057 has a molecular weight of 1986.96 g/mol, XLogP of 22.29, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157165057 is sourced from PubChem (CID 157165057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).