CID 160847690

C88H105BBr5ClF2I2KN14O9Si3 — CID 160847690

IUPAC—
SMILESBrc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.C1COCCN1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1nc(-c2ccnc(F)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.O[B]Oc1ccnc(F)c1.[K+].[OH-]
InChIInChI=1S/C22H29BrN4O2Si.C18H21BrFN3OSi.C17H16BrN3O.2C8H5BrIN.C6H15ClOSi.C5H4BFNO2.C4H9NO.K.H2O/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-25(2,3)9-8-24-12-23-16-5-4-14(19)11-15(16)18(22-23)13-6-7-21-17(20)10-13;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;2*9-6-2-1-5-4-11-8(10)7(5)3-6;1-9(2,3)5-4-8-6-7;7-5-3-4(10-6-9)1-2-8-5;1-3-6-4-2-5-1;;/h4-7,14-15H,8-13,16H2,1-3H3;4-7,10-11H,8-9,12H2,1-3H3;1-4,9-10H,5-8,11H2;2*1-3H,4H2;4-6H2,1-3H3;1-3,9H;5H,1-4H2;;1H2/q;;;;;;;;+1;/p-1
InChIKeyZCAANFNRPJCNKE-UHFFFAOYSA-M
MW2363.84 g/mol
LogP18.74
Rot. Bonds21

About CID 160847690

CID 160847690 (PubChem CID 160847690) has the molecular formula C88H105BBr5ClF2I2KN14O9Si3 and a molecular weight of 2363.84 g/mol.

Molecular Properties

Compound NameCID 160847690
PubChem CID160847690
Molecular FormulaC88H105BBr5ClF2I2KN14O9Si3
Molecular Weight2363.84 g/mol
Exact Mass2357.09
IUPAC Name—
SMILESBrc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.C1COCCN1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1nc(-c2ccnc(F)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.O[B]Oc1ccnc(F)c1.[K+].[OH-]
InChIInChI=1S/C22H29BrN4O2Si.C18H21BrFN3OSi.C17H16BrN3O.2C8H5BrIN.C6H15ClOSi.C5H4BFNO2.C4H9NO.K.H2O/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-25(2,3)9-8-24-12-23-16-5-4-14(19)11-15(16)18(22-23)13-6-7-21-17(20)10-13;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;2*9-6-2-1-5-4-11-8(10)7(5)3-6;1-9(2,3)5-4-8-6-7;7-5-3-4(10-6-9)1-2-8-5;1-3-6-4-2-5-1;;/h4-7,14-15H,8-13,16H2,1-3H3;4-7,10-11H,8-9,12H2,1-3H3;1-4,9-10H,5-8,11H2;2*1-3H,4H2;4-6H2,1-3H3;1-3,9H;5H,1-4H2;;1H2/q;;;;;;;;+1;/p-1
InChIKeyZCAANFNRPJCNKE-UHFFFAOYSA-M
XLogP18.74
TPSA257.63 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002363.84
LogP ≤ 518.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160847690?
The IUPAC name of CID 160847690 (CID 160847690) is not available.
What is the SMILES notation for CID 160847690?
The canonical SMILES for CID 160847690 is Brc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(I)=NC2.Brc1ccc2c(c1)C(c1ccnc(N3CCOCC3)c1)=NC2.C1COCCN1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1nc(-c2ccnc(F)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.O[B]Oc1ccnc(F)c1.[K+].[OH-].
What is the InChIKey of CID 160847690?
The InChIKey is ZCAANFNRPJCNKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29BrN4O2Si.C18H21BrFN3OSi.C17H16BrN3O.2C8H5BrIN.C6H15ClOSi.C5H4BFNO2.C4H9NO.K.H2O/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-25(2,3)9-8-24-12-23-16-5-4-14(19)11-15(16)18(22-23)13-6-7-21-17(20)10-13;18-14-2-1-13-11-20-17(15(13)10-14)12-3-4-19-16(9-12)21-5-7-22-8-6-21;2*9-6-2-1-5-4-11-8(10)7(5)3-6;1-9(2,3)5-4-8-6-7;7-5-3-4(10-6-9)1-2-8-5;1-3-6-4-2-5-1;;/h4-7,14-15H,8-13,16H2,1-3H3;4-7,10-11H,8-9,12H2,1-3H3;1-4,9-10H,5-8,11H2;2*1-3H,4H2;4-6H2,1-3H3;1-3,9H;5H,1-4H2;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of CID 160847690?
CID 160847690 has a molecular weight of 2363.84 g/mol, XLogP of 18.74, 21 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160847690 is sourced from PubChem (CID 160847690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).