CID 165026251

C78H88BBrF6N15O10 — CID 165026251

IUPAC—
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)cn2)C1.O=C[B]N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1
InChIInChI=1S/C28H31F2N5O3.C21H25F2N5O3.C17H17BF2N3O2.C12H15BrN2O2/c1-19(27(36)34-25-10-9-22(13-32-25)37-17-21-7-8-21)35-12-11-28(29,30)23(16-35)24-14-33-26(15-31-24)38-18-20-5-3-2-4-6-20;1-13(20(30)27-18-5-4-15(8-25-18)31-12-14-2-3-14)28-7-6-21(22,23)16(11-28)17-9-26-19(29)10-24-17;19-17(20)6-7-23(18-12-24)10-14(17)15-8-22-16(9-21-15)25-11-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-10,13-15,19,21,23H,7-8,11-12,16-18H2,1H3,(H,32,34,36);4-5,8-10,13-14,16H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,25,27,30);1-5,8-9,12,14H,6-7,10-11H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t;13-,16+;;/m.0../s1
InChIKeyHKSOMKWOOFJLJZ-ATAHCEFZSA-N
MW1600.36 g/mol
LogP11.98
Rot. Bonds28

About CID 165026251

CID 165026251 (PubChem CID 165026251) has the molecular formula C78H88BBrF6N15O10 and a molecular weight of 1600.36 g/mol.

Molecular Properties

Compound NameCID 165026251
PubChem CID165026251
Molecular FormulaC78H88BBrF6N15O10
Molecular Weight1600.36 g/mol
Exact Mass1598.60
IUPAC Name—
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)cn2)C1.O=C[B]N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1
InChIInChI=1S/C28H31F2N5O3.C21H25F2N5O3.C17H17BF2N3O2.C12H15BrN2O2/c1-19(27(36)34-25-10-9-22(13-32-25)37-17-21-7-8-21)35-12-11-28(29,30)23(16-35)24-14-33-26(15-31-24)38-18-20-5-3-2-4-6-20;1-13(20(30)27-18-5-4-15(8-25-18)31-12-14-2-3-14)28-7-6-21(22,23)16(11-28)17-9-26-19(29)10-24-17;19-17(20)6-7-23(18-12-24)10-14(17)15-8-22-16(9-21-15)25-11-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-10,13-15,19,21,23H,7-8,11-12,16-18H2,1H3,(H,32,34,36);4-5,8-10,13-14,16H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,25,27,30);1-5,8-9,12,14H,6-7,10-11H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t;13-,16+;;/m.0../s1
InChIKeyHKSOMKWOOFJLJZ-ATAHCEFZSA-N
XLogP11.98
TPSA296.22 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.36
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze CID 165026251 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 165026251?
The IUPAC name of CID 165026251 (CID 165026251) is not available.
What is the SMILES notation for CID 165026251?
The canonical SMILES for CID 165026251 is CC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.CC(C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)cn2)C1.O=C[B]N1CCC(F)(F)C(c2cnc(OCc3ccccc3)cn2)C1.
What is the InChIKey of CID 165026251?
The InChIKey is HKSOMKWOOFJLJZ-ATAHCEFZSA-N. The full InChI is InChI=1S/C28H31F2N5O3.C21H25F2N5O3.C17H17BF2N3O2.C12H15BrN2O2/c1-19(27(36)34-25-10-9-22(13-32-25)37-17-21-7-8-21)35-12-11-28(29,30)23(16-35)24-14-33-26(15-31-24)38-18-20-5-3-2-4-6-20;1-13(20(30)27-18-5-4-15(8-25-18)31-12-14-2-3-14)28-7-6-21(22,23)16(11-28)17-9-26-19(29)10-24-17;19-17(20)6-7-23(18-12-24)10-14(17)15-8-22-16(9-21-15)25-11-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-10,13-15,19,21,23H,7-8,11-12,16-18H2,1H3,(H,32,34,36);4-5,8-10,13-14,16H,2-3,6-7,11-12H2,1H3,(H,26,29)(H,25,27,30);1-5,8-9,12,14H,6-7,10-11H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t;13-,16+;;/m.0../s1.
What are the key properties of CID 165026251?
CID 165026251 has a molecular weight of 1600.36 g/mol, XLogP of 11.98, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165026251 is sourced from PubChem (CID 165026251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).