CID 165005871

C94H105B2BrF2N12O12 — CID 165005871

IUPAC—
SMILESC[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)C(c2ccc(OCc3ccccc3)nc2)C1.FC1CCNCC1c1ccc(OCc2ccccc2)nc1.O=C[B]N1CCC(=O)C(c2ccc(OCc3ccccc3)nc2)C1.O=C[B]N1CCC(O)C(c2ccc(OCc3ccccc3)nc2)C1
InChIInChI=1S/C29H33FN4O3.C18H20BN2O3.C18H18BN2O3.C17H19FN2O.C12H15BrN2O2/c1-20(29(35)33-27-11-10-24(16-31-27)36-18-22-7-8-22)34-14-13-26(30)25(17-34)23-9-12-28(32-15-23)37-19-21-5-3-2-4-6-21;2*22-13-19-21-9-8-17(23)16(11-21)15-6-7-18(20-10-15)24-12-14-4-2-1-3-5-14;18-16-8-9-19-11-15(16)14-6-7-17(20-10-14)21-12-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-12,15-16,20,22,25-26H,7-8,13-14,17-19H2,1H3,(H,31,33,35);1-7,10,13,16-17,23H,8-9,11-12H2;1-7,10,13,16H,8-9,11-12H2;1-7,10,15-16,19H,8-9,11-12H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t20-,25?,26?;;;;8-/m0...1/s1
InChIKeyIGWSEZBDSKQDCU-SHJYKXJHSA-N
MW1734.47 g/mol
LogP14.12
Rot. Bonds31

About CID 165005871

CID 165005871 (PubChem CID 165005871) has the molecular formula C94H105B2BrF2N12O12 and a molecular weight of 1734.47 g/mol.

Molecular Properties

Compound NameCID 165005871
PubChem CID165005871
Molecular FormulaC94H105B2BrF2N12O12
Molecular Weight1734.47 g/mol
Exact Mass1732.73
IUPAC Name—
SMILESC[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)C(c2ccc(OCc3ccccc3)nc2)C1.FC1CCNCC1c1ccc(OCc2ccccc2)nc1.O=C[B]N1CCC(=O)C(c2ccc(OCc3ccccc3)nc2)C1.O=C[B]N1CCC(O)C(c2ccc(OCc3ccccc3)nc2)C1
InChIInChI=1S/C29H33FN4O3.C18H20BN2O3.C18H18BN2O3.C17H19FN2O.C12H15BrN2O2/c1-20(29(35)33-27-11-10-24(16-31-27)36-18-22-7-8-22)34-14-13-26(30)25(17-34)23-9-12-28(32-15-23)37-19-21-5-3-2-4-6-21;2*22-13-19-21-9-8-17(23)16(11-21)15-6-7-18(20-10-15)24-12-14-4-2-1-3-5-14;18-16-8-9-19-11-15(16)14-6-7-17(20-10-14)21-12-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-12,15-16,20,22,25-26H,7-8,13-14,17-19H2,1H3,(H,31,33,35);1-7,10,13,16-17,23H,8-9,11-12H2;1-7,10,13,16H,8-9,11-12H2;1-7,10,15-16,19H,8-9,11-12H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t20-,25?,26?;;;;8-/m0...1/s1
InChIKeyIGWSEZBDSKQDCU-SHJYKXJHSA-N
XLogP14.12
TPSA284.11 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.47
LogP ≤ 514.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 165005871?
The IUPAC name of CID 165005871 (CID 165005871) is not available.
What is the SMILES notation for CID 165005871?
The canonical SMILES for CID 165005871 is C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)C(c2ccc(OCc3ccccc3)nc2)C1.FC1CCNCC1c1ccc(OCc2ccccc2)nc1.O=C[B]N1CCC(=O)C(c2ccc(OCc3ccccc3)nc2)C1.O=C[B]N1CCC(O)C(c2ccc(OCc3ccccc3)nc2)C1.
What is the InChIKey of CID 165005871?
The InChIKey is IGWSEZBDSKQDCU-SHJYKXJHSA-N. The full InChI is InChI=1S/C29H33FN4O3.C18H20BN2O3.C18H18BN2O3.C17H19FN2O.C12H15BrN2O2/c1-20(29(35)33-27-11-10-24(16-31-27)36-18-22-7-8-22)34-14-13-26(30)25(17-34)23-9-12-28(32-15-23)37-19-21-5-3-2-4-6-21;2*22-13-19-21-9-8-17(23)16(11-21)15-6-7-18(20-10-15)24-12-14-4-2-1-3-5-14;18-16-8-9-19-11-15(16)14-6-7-17(20-10-14)21-12-13-4-2-1-3-5-13;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9/h2-6,9-12,15-16,20,22,25-26H,7-8,13-14,17-19H2,1H3,(H,31,33,35);1-7,10,13,16-17,23H,8-9,11-12H2;1-7,10,13,16H,8-9,11-12H2;1-7,10,15-16,19H,8-9,11-12H2;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16)/t20-,25?,26?;;;;8-/m0...1/s1.
What are the key properties of CID 165005871?
CID 165005871 has a molecular weight of 1734.47 g/mol, XLogP of 14.12, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165005871 is sourced from PubChem (CID 165005871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).