CID 158571828

C88H106B2BrCl4FN23O13S — CID 158571828

IUPAC—
SMILESCN1CCN(C)C1=O.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(CNc1nccnc1Cl)[C@H]1CCC2CCC(=O)N2C1.O=C(O)[C@H]1CCC2CCC(=O)N2C1.O=C1CCC2CC[C@@H](c3nc(Br)c4cnccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4c(Cl)nccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4cnccn34)CN12.[B]=NS
InChIInChI=1S/C14H15BrN4O.C14H17ClN4O2.C14H15ClN4O.C14H16N4O.C13H12BFO4.C9H13NO3.C5H6ClN3.C5H10N2O.BHNS.ClH/c15-13-11-7-16-5-6-18(11)14(17-13)9-1-2-10-3-4-12(20)19(10)8-9;15-13-14(17-6-5-16-13)18-7-11(20)9-1-2-10-3-4-12(21)19(10)8-9;15-13-11-7-17-14(18(11)6-5-16-13)9-1-2-10-3-4-12(20)19(10)8-9;19-13-4-3-11-2-1-10(9-18(11)13)14-16-8-12-7-15-5-6-17(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;11-8-4-3-7-2-1-6(9(12)13)5-10(7)8;6-5-4(3-7)8-1-2-9-5;1-6-3-4-7(2)5(6)8;1-2-3;/h5-7,9-10H,1-4,8H2;5-6,9-10H,1-4,7-8H2,(H,17,18);5-7,9-10H,1-4,8H2;5-8,10-11H,1-4,9H2;2-8,16-17H,1H3;6-7H,1-5H2,(H,12,13);1-2H,3,7H2;3-4H2,1-2H3;3H;1H/t3*9-,10?;10-,11?;;6-,7?;;;;/m1011.0..../s1
InChIKeyAHPSEUFEDNJPPH-NKHFKBMHSA-N
MW1988.37 g/mol
LogP10.68
Rot. Bonds13

About CID 158571828

CID 158571828 (PubChem CID 158571828) has the molecular formula C88H106B2BrCl4FN23O13S and a molecular weight of 1988.37 g/mol.

Molecular Properties

Compound NameCID 158571828
PubChem CID158571828
Molecular FormulaC88H106B2BrCl4FN23O13S
Molecular Weight1988.37 g/mol
Exact Mass1984.62
IUPAC Name—
SMILESCN1CCN(C)C1=O.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(CNc1nccnc1Cl)[C@H]1CCC2CCC(=O)N2C1.O=C(O)[C@H]1CCC2CCC(=O)N2C1.O=C1CCC2CC[C@@H](c3nc(Br)c4cnccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4c(Cl)nccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4cnccn34)CN12.[B]=NS
InChIInChI=1S/C14H15BrN4O.C14H17ClN4O2.C14H15ClN4O.C14H16N4O.C13H12BFO4.C9H13NO3.C5H6ClN3.C5H10N2O.BHNS.ClH/c15-13-11-7-16-5-6-18(11)14(17-13)9-1-2-10-3-4-12(20)19(10)8-9;15-13-14(17-6-5-16-13)18-7-11(20)9-1-2-10-3-4-12(21)19(10)8-9;15-13-11-7-17-14(18(11)6-5-16-13)9-1-2-10-3-4-12(20)19(10)8-9;19-13-4-3-11-2-1-10(9-18(11)13)14-16-8-12-7-15-5-6-17(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;11-8-4-3-7-2-1-6(9(12)13)5-10(7)8;6-5-4(3-7)8-1-2-9-5;1-6-3-4-7(2)5(6)8;1-2-3;/h5-7,9-10H,1-4,8H2;5-6,9-10H,1-4,7-8H2,(H,17,18);5-7,9-10H,1-4,8H2;5-8,10-11H,1-4,9H2;2-8,16-17H,1H3;6-7H,1-5H2,(H,12,13);1-2H,3,7H2;3-4H2,1-2H3;3H;1H/t3*9-,10?;10-,11?;;6-,7?;;;;/m1011.0..../s1
InChIKeyAHPSEUFEDNJPPH-NKHFKBMHSA-N
XLogP10.68
TPSA430.93 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.37
LogP ≤ 510.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158571828 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 158571828?
The IUPAC name of CID 158571828 (CID 158571828) is not available.
What is the SMILES notation for CID 158571828?
The canonical SMILES for CID 158571828 is CN1CCN(C)C1=O.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(CNc1nccnc1Cl)[C@H]1CCC2CCC(=O)N2C1.O=C(O)[C@H]1CCC2CCC(=O)N2C1.O=C1CCC2CC[C@@H](c3nc(Br)c4cnccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4c(Cl)nccn34)CN12.O=C1CCC2CC[C@@H](c3ncc4cnccn34)CN12.[B]=NS.
What is the InChIKey of CID 158571828?
The InChIKey is AHPSEUFEDNJPPH-NKHFKBMHSA-N. The full InChI is InChI=1S/C14H15BrN4O.C14H17ClN4O2.C14H15ClN4O.C14H16N4O.C13H12BFO4.C9H13NO3.C5H6ClN3.C5H10N2O.BHNS.ClH/c15-13-11-7-16-5-6-18(11)14(17-13)9-1-2-10-3-4-12(20)19(10)8-9;15-13-14(17-6-5-16-13)18-7-11(20)9-1-2-10-3-4-12(21)19(10)8-9;15-13-11-7-17-14(18(11)6-5-16-13)9-1-2-10-3-4-12(20)19(10)8-9;19-13-4-3-11-2-1-10(9-18(11)13)14-16-8-12-7-15-5-6-17(12)14;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;11-8-4-3-7-2-1-6(9(12)13)5-10(7)8;6-5-4(3-7)8-1-2-9-5;1-6-3-4-7(2)5(6)8;1-2-3;/h5-7,9-10H,1-4,8H2;5-6,9-10H,1-4,7-8H2,(H,17,18);5-7,9-10H,1-4,8H2;5-8,10-11H,1-4,9H2;2-8,16-17H,1H3;6-7H,1-5H2,(H,12,13);1-2H,3,7H2;3-4H2,1-2H3;3H;1H/t3*9-,10?;10-,11?;;6-,7?;;;;/m1011.0..../s1.
What are the key properties of CID 158571828?
CID 158571828 has a molecular weight of 1988.37 g/mol, XLogP of 10.68, 13 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158571828 is sourced from PubChem (CID 158571828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).