CID 167637111

C87H90BBrF12N13O9 — CID 167637111

IUPAC—
SMILESCC(C)CC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.CC(C)N.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Cn1cnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)c1.Cn1cnc(Br)c1
InChIInChI=1S/C22H22F3N3O.C21H24BF3NO4.C19H16F3N3O2.C18H14F3N3O2.C4H5BrN2.C3H9N/c1-14(2)10-21(29)15-4-9-19(18(11-15)20-12-28(3)13-26-20)27-17-7-5-16(6-8-17)22(23,24)25;1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-25-10-17(23-11-25)15-9-12(18(26)27-2)3-8-16(15)24-14-6-4-13(5-7-14)19(20,21)22;1-24-9-16(22-10-24)14-8-11(17(25)26)2-7-15(14)23-13-5-3-12(4-6-13)18(19,20)21;1-7-2-4(5)6-3-7;1-3(2)4/h4-9,11-14,27H,10H2,1-3H3;6-12,26,28H,1-5H3;3-11,24H,1-2H3;2-10,23H,1H3,(H,25,26);2-3H,1H3;3H,4H2,1-2H3
InChIKeyROXGKEKYIGQKBT-UHFFFAOYSA-N
MW1780.45 g/mol
LogP20.84
Rot. Bonds21

About CID 167637111

CID 167637111 (PubChem CID 167637111) has the molecular formula C87H90BBrF12N13O9 and a molecular weight of 1780.45 g/mol.

Molecular Properties

Compound NameCID 167637111
PubChem CID167637111
Molecular FormulaC87H90BBrF12N13O9
Molecular Weight1780.45 g/mol
Exact Mass1778.61
IUPAC Name—
SMILESCC(C)CC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.CC(C)N.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Cn1cnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)c1.Cn1cnc(Br)c1
InChIInChI=1S/C22H22F3N3O.C21H24BF3NO4.C19H16F3N3O2.C18H14F3N3O2.C4H5BrN2.C3H9N/c1-14(2)10-21(29)15-4-9-19(18(11-15)20-12-28(3)13-26-20)27-17-7-5-16(6-8-17)22(23,24)25;1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-25-10-17(23-11-25)15-9-12(18(26)27-2)3-8-16(15)24-14-6-4-13(5-7-14)19(20,21)22;1-24-9-16(22-10-24)14-8-11(17(25)26)2-7-15(14)23-13-5-3-12(4-6-13)18(19,20)21;1-7-2-4(5)6-3-7;1-3(2)4/h4-9,11-14,27H,10H2,1-3H3;6-12,26,28H,1-5H3;3-11,24H,1-2H3;2-10,23H,1H3,(H,25,26);2-3H,1H3;3H,4H2,1-2H3
InChIKeyROXGKEKYIGQKBT-UHFFFAOYSA-N
XLogP20.84
TPSA281.85 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.45
LogP ≤ 520.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 167637111 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 167637111?
The IUPAC name of CID 167637111 (CID 167637111) is not available.
What is the SMILES notation for CID 167637111?
The canonical SMILES for CID 167637111 is CC(C)CC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.CC(C)N.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Cn1cnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)c1.Cn1cnc(Br)c1.
What is the InChIKey of CID 167637111?
The InChIKey is ROXGKEKYIGQKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O.C21H24BF3NO4.C19H16F3N3O2.C18H14F3N3O2.C4H5BrN2.C3H9N/c1-14(2)10-21(29)15-4-9-19(18(11-15)20-12-28(3)13-26-20)27-17-7-5-16(6-8-17)22(23,24)25;1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-25-10-17(23-11-25)15-9-12(18(26)27-2)3-8-16(15)24-14-6-4-13(5-7-14)19(20,21)22;1-24-9-16(22-10-24)14-8-11(17(25)26)2-7-15(14)23-13-5-3-12(4-6-13)18(19,20)21;1-7-2-4(5)6-3-7;1-3(2)4/h4-9,11-14,27H,10H2,1-3H3;6-12,26,28H,1-5H3;3-11,24H,1-2H3;2-10,23H,1H3,(H,25,26);2-3H,1H3;3H,4H2,1-2H3.
What are the key properties of CID 167637111?
CID 167637111 has a molecular weight of 1780.45 g/mol, XLogP of 20.84, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167637111 is sourced from PubChem (CID 167637111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).