CID 159642447

C88H86B4Br2F4N21O8S — CID 159642447

IUPAC—
SMILESC.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.[B]=NS
InChIInChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);2H,1H3;1H4;3H
InChIKeyJMINSZDYRIXYRF-UHFFFAOYSA-N
MW1876.91 g/mol
LogP14.52
Rot. Bonds22

About CID 159642447

CID 159642447 (PubChem CID 159642447) has the molecular formula C88H86B4Br2F4N21O8S and a molecular weight of 1876.91 g/mol.

Molecular Properties

Compound NameCID 159642447
PubChem CID159642447
Molecular FormulaC88H86B4Br2F4N21O8S
Molecular Weight1876.91 g/mol
Exact Mass1874.54
IUPAC Name—
SMILESC.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.[B]=NS
InChIInChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);2H,1H3;1H4;3H
InChIKeyJMINSZDYRIXYRF-UHFFFAOYSA-N
XLogP14.52
TPSA405.49 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.91
LogP ≤ 514.52
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159642447?
The IUPAC name of CID 159642447 (CID 159642447) is not available.
What is the SMILES notation for CID 159642447?
The canonical SMILES for CID 159642447 is C.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.[B]=NS.
What is the InChIKey of CID 159642447?
The InChIKey is JMINSZDYRIXYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);2H,1H3;1H4;3H.
What are the key properties of CID 159642447?
CID 159642447 has a molecular weight of 1876.91 g/mol, XLogP of 14.52, 22 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159642447 is sourced from PubChem (CID 159642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).