CID 164957356

C72H88B2Br2N13O10 — CID 164957356

IUPAC—
SMILESBrc1ccc(OCc2ccccc2)nn1.C1=C(c2ccc(OCc3ccccc3)nn2)CNCC1.CC1(C)OB(C2=CCCN([B]C=O)C2)OC1(C)C.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C21H27N5O3.C16H17N3O.C12H20B2NO3.C12H15BrN2O2.C11H9BrN2O/c1-14(26-10-2-3-16(12-26)18-7-9-20(27)25-24-18)21(28)23-19-8-6-17(11-22-19)29-13-15-4-5-15;1-2-5-13(6-3-1)12-20-16-9-8-15(18-19-16)14-7-4-10-17-11-14;1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;12-10-6-7-11(14-13-10)15-8-9-4-2-1-3-5-9/h6-9,11,14-16H,2-5,10,12-13H2,1H3,(H,25,27)(H,22,23,28);1-3,5-9,17H,4,10-12H2;6,9H,5,7-8H2,1-4H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-7H,8H2/t14-,16+;;;8-;/m0..1./s1
InChIKeyVFZCRULUVQJLLV-CXZSFJCPSA-N
MW1477.01 g/mol
LogP11.06
Rot. Bonds22

About CID 164957356

CID 164957356 (PubChem CID 164957356) has the molecular formula C72H88B2Br2N13O10 and a molecular weight of 1477.01 g/mol.

Molecular Properties

Compound NameCID 164957356
PubChem CID164957356
Molecular FormulaC72H88B2Br2N13O10
Molecular Weight1477.01 g/mol
Exact Mass1474.53
IUPAC Name—
SMILESBrc1ccc(OCc2ccccc2)nn1.C1=C(c2ccc(OCc3ccccc3)nn2)CNCC1.CC1(C)OB(C2=CCCN([B]C=O)C2)OC1(C)C.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2ccc(=O)[nH]n2)C1
InChIInChI=1S/C21H27N5O3.C16H17N3O.C12H20B2NO3.C12H15BrN2O2.C11H9BrN2O/c1-14(26-10-2-3-16(12-26)18-7-9-20(27)25-24-18)21(28)23-19-8-6-17(11-22-19)29-13-15-4-5-15;1-2-5-13(6-3-1)12-20-16-9-8-15(18-19-16)14-7-4-10-17-11-14;1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;12-10-6-7-11(14-13-10)15-8-9-4-2-1-3-5-9/h6-9,11,14-16H,2-5,10,12-13H2,1H3,(H,25,27)(H,22,23,28);1-3,5-9,17H,4,10-12H2;6,9H,5,7-8H2,1-4H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-7H,8H2/t14-,16+;;;8-;/m0..1./s1
InChIKeyVFZCRULUVQJLLV-CXZSFJCPSA-N
XLogP11.06
TPSA272.25 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.01
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 164957356 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 164957356?
The IUPAC name of CID 164957356 (CID 164957356) is not available.
What is the SMILES notation for CID 164957356?
The canonical SMILES for CID 164957356 is Brc1ccc(OCc2ccccc2)nn1.C1=C(c2ccc(OCc3ccccc3)nn2)CNCC1.CC1(C)OB(C2=CCCN([B]C=O)C2)OC1(C)C.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2ccc(=O)[nH]n2)C1.
What is the InChIKey of CID 164957356?
The InChIKey is VFZCRULUVQJLLV-CXZSFJCPSA-N. The full InChI is InChI=1S/C21H27N5O3.C16H17N3O.C12H20B2NO3.C12H15BrN2O2.C11H9BrN2O/c1-14(26-10-2-3-16(12-26)18-7-9-20(27)25-24-18)21(28)23-19-8-6-17(11-22-19)29-13-15-4-5-15;1-2-5-13(6-3-1)12-20-16-9-8-15(18-19-16)14-7-4-10-17-11-14;1-11(2)12(3,4)18-14(17-11)10-6-5-7-15(8-10)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;12-10-6-7-11(14-13-10)15-8-9-4-2-1-3-5-9/h6-9,11,14-16H,2-5,10,12-13H2,1H3,(H,25,27)(H,22,23,28);1-3,5-9,17H,4,10-12H2;6,9H,5,7-8H2,1-4H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-7H,8H2/t14-,16+;;;8-;/m0..1./s1.
What are the key properties of CID 164957356?
CID 164957356 has a molecular weight of 1477.01 g/mol, XLogP of 11.06, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164957356 is sourced from PubChem (CID 164957356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).