CID 165029296

C84H92B3Br3F10N14O14 — CID 165029296

IUPAC—
SMILESBr.CB(O)N1CCC(=O)CC1.CC(Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.COc1ccc(Br)cn1.COc1ccc(C2CN([B]C=O)CCC2(F)F)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.O=c1ccc([C@H]2CNCCC2(F)F)c[nH]1
InChIInChI=1S/C24H22F4N4O3.C14H11BrF2N2O2.C12H14BF2N2O2.C12H14BN2O3.C10H12F2N2O.C6H12BNO2.C6H6BrNO.BrH/c1-14(32-9-8-24(27,28)18(13-32)15-2-7-22(33)30-11-15)23(34)31-21-6-4-17(12-29-21)35-20-5-3-16(25)10-19(20)26;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;1-19-11-3-2-9(6-16-11)10-7-17(13-8-18)5-4-12(10,14)15;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7;1-7(10)8-4-2-6(9)3-5-8;1-9-6-3-2-5(7)4-8-6;/h2-7,10-12,14,18H,8-9,13H2,1H3,(H,30,33)(H,29,31,34);2-8H,1H3,(H,18,19,20);2-3,6,8,10H,4-5,7H2,1H3;2-3,6,8,10H,4-5,7H2,1H3;1-2,5,8,13H,3-4,6H2,(H,14,15);10H,2-5H2,1H3;2-4H,1H3;1H/t14-,18+;;;;8-;;;/m0...1.../s1
InChIKeyNEUHPJLTOCXTKQ-TZOVRTMCSA-N
MW1983.87 g/mol
LogP13.03
Rot. Bonds21

About CID 165029296

CID 165029296 (PubChem CID 165029296) has the molecular formula C84H92B3Br3F10N14O14 and a molecular weight of 1983.87 g/mol.

Molecular Properties

Compound NameCID 165029296
PubChem CID165029296
Molecular FormulaC84H92B3Br3F10N14O14
Molecular Weight1983.87 g/mol
Exact Mass1980.46
IUPAC Name—
SMILESBr.CB(O)N1CCC(=O)CC1.CC(Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.COc1ccc(Br)cn1.COc1ccc(C2CN([B]C=O)CCC2(F)F)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.O=c1ccc([C@H]2CNCCC2(F)F)c[nH]1
InChIInChI=1S/C24H22F4N4O3.C14H11BrF2N2O2.C12H14BF2N2O2.C12H14BN2O3.C10H12F2N2O.C6H12BNO2.C6H6BrNO.BrH/c1-14(32-9-8-24(27,28)18(13-32)15-2-7-22(33)30-11-15)23(34)31-21-6-4-17(12-29-21)35-20-5-3-16(25)10-19(20)26;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;1-19-11-3-2-9(6-16-11)10-7-17(13-8-18)5-4-12(10,14)15;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7;1-7(10)8-4-2-6(9)3-5-8;1-9-6-3-2-5(7)4-8-6;/h2-7,10-12,14,18H,8-9,13H2,1H3,(H,30,33)(H,29,31,34);2-8H,1H3,(H,18,19,20);2-3,6,8,10H,4-5,7H2,1H3;2-3,6,8,10H,4-5,7H2,1H3;1-2,5,8,13H,3-4,6H2,(H,14,15);10H,2-5H2,1H3;2-4H,1H3;1H/t14-,18+;;;;8-;;;/m0...1.../s1
InChIKeyNEUHPJLTOCXTKQ-TZOVRTMCSA-N
XLogP13.03
TPSA348.02 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.87
LogP ≤ 513.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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 165029296 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 165029296?
The IUPAC name of CID 165029296 (CID 165029296) is not available.
What is the SMILES notation for CID 165029296?
The canonical SMILES for CID 165029296 is Br.CB(O)N1CCC(=O)CC1.CC(Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.COc1ccc(Br)cn1.COc1ccc(C2CN([B]C=O)CCC2(F)F)cn1.COc1ccc(C2CN([B]C=O)CCC2=O)cn1.C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.O=c1ccc([C@H]2CNCCC2(F)F)c[nH]1.
What is the InChIKey of CID 165029296?
The InChIKey is NEUHPJLTOCXTKQ-TZOVRTMCSA-N. The full InChI is InChI=1S/C24H22F4N4O3.C14H11BrF2N2O2.C12H14BF2N2O2.C12H14BN2O3.C10H12F2N2O.C6H12BNO2.C6H6BrNO.BrH/c1-14(32-9-8-24(27,28)18(13-32)15-2-7-22(33)30-11-15)23(34)31-21-6-4-17(12-29-21)35-20-5-3-16(25)10-19(20)26;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;1-19-11-3-2-9(6-16-11)10-7-17(13-8-18)5-4-12(10,14)15;1-18-12-3-2-9(6-14-12)10-7-15(13-8-16)5-4-11(10)17;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7;1-7(10)8-4-2-6(9)3-5-8;1-9-6-3-2-5(7)4-8-6;/h2-7,10-12,14,18H,8-9,13H2,1H3,(H,30,33)(H,29,31,34);2-8H,1H3,(H,18,19,20);2-3,6,8,10H,4-5,7H2,1H3;2-3,6,8,10H,4-5,7H2,1H3;1-2,5,8,13H,3-4,6H2,(H,14,15);10H,2-5H2,1H3;2-4H,1H3;1H/t14-,18+;;;;8-;;;/m0...1.../s1.
What are the key properties of CID 165029296?
CID 165029296 has a molecular weight of 1983.87 g/mol, XLogP of 13.03, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165029296 is sourced from PubChem (CID 165029296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).