CID 158162195

C105H99BBrF4N3O14 — CID 158162195

IUPAC—
SMILESC.F.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.OB(O)c1cccc(O)c1.[2H][2H]
InChIInChI=1S/C37H32FNO4.C31H27BrFNO3.C30H26FNO4.C6H7BO3.CH4.FH.H2/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20;8-6-3-1-2-5(4-6)7(9)10;;;/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2;1-14,17-18,26-27,29,33-35H,15-16H2;1-4,8-10H;1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;;1+1D
InChIKeyFWKFXVXDDLYUFF-JMOYGHNFSA-N
MW1795.67 g/mol
LogP21.61
Rot. Bonds27

About CID 158162195

CID 158162195 (PubChem CID 158162195) has the molecular formula C105H99BBrF4N3O14 and a molecular weight of 1795.67 g/mol.

Molecular Properties

Compound NameCID 158162195
PubChem CID158162195
Molecular FormulaC105H99BBrF4N3O14
Molecular Weight1795.67 g/mol
Exact Mass1793.65
IUPAC Name—
SMILESC.F.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.OB(O)c1cccc(O)c1.[2H][2H]
InChIInChI=1S/C37H32FNO4.C31H27BrFNO3.C30H26FNO4.C6H7BO3.CH4.FH.H2/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20;8-6-3-1-2-5(4-6)7(9)10;;;/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2;1-14,17-18,26-27,29,33-35H,15-16H2;1-4,8-10H;1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;;1+1D
InChIKeyFWKFXVXDDLYUFF-JMOYGHNFSA-N
XLogP21.61
TPSA261.46 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.67
LogP ≤ 521.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158162195?
The IUPAC name of CID 158162195 (CID 158162195) is not available.
What is the SMILES notation for CID 158162195?
The canonical SMILES for CID 158162195 is C.F.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2OCc2ccccc2)N1c1ccccc1.OB(O)c1cccc(O)c1.[2H][2H].
What is the InChIKey of CID 158162195?
The InChIKey is FWKFXVXDDLYUFF-JMOYGHNFSA-N. The full InChI is InChI=1S/C37H32FNO4.C31H27BrFNO3.C30H26FNO4.C6H7BO3.CH4.FH.H2/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25;32-23-13-16-26(29(19-23)37-20-21-7-3-1-4-8-21)30-27(31(36)34(30)25-9-5-2-6-10-25)17-18-28(35)22-11-14-24(33)15-12-22;31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20;8-6-3-1-2-5(4-6)7(9)10;;;/h1-19,22-23,33-34,36,40-41H,20-21,24H2;1-16,19,27-28,30,35H,17-18,20H2;1-14,17-18,26-27,29,33-35H,15-16H2;1-4,8-10H;1H4;2*1H/t33-,34+,36-;27-,28+,30-;26-,27+,29-;;;;/m111..../s1/i;;;;;;1+1D.
What are the key properties of CID 158162195?
CID 158162195 has a molecular weight of 1795.67 g/mol, XLogP of 21.61, 27 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158162195 is sourced from PubChem (CID 158162195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).