CID 157444235

C101H141B3Br4IKN11O22Si4Zn — CID 157444235

IUPAC—
SMILESC.C1=Cc2cccnc2C1.CC(=O)O.CI.COc1cc(-c2cnc3c(c2)C(C)(C)C(=O)C3)cc(OC)c1OC.COc1cc(-c2cnc3c(c2)CC(=O)N3COCC[Si](C)(C)C)cc(OC)c1OC.COc1cc(B(O)O)cc(OC)c1OC.C[Si](C)(C)CCOCN1C(=O)C(Br)(Br)c2cc(Br)cnc21.C[Si](C)(C)CCOCN1C(=O)Cc2cc(Br)cnc21.C[Si](C)(C)CCOCn1ccc2cccnc21.O.[B-].[B]=N.[K+].[Zn]
InChIInChI=1S/C22H30N2O5Si.C19H21NO4.C13H17Br3N2O2Si.C13H19BrN2O2Si.C13H20N2OSi.C9H13BO5.C8H7N.C2H4O2.CH3I.CH4.BHN.B.K.H2O.Zn/c1-26-18-10-15(11-19(27-2)21(18)28-3)17-9-16-12-20(25)24(22(16)23-13-17)14-29-7-8-30(4,5)6;1-19(2)13-6-12(10-20-14(13)9-17(19)21)11-7-15(22-3)18(24-5)16(8-11)23-4;1-21(2,3)5-4-20-8-18-11-10(6-9(14)7-17-11)13(15,16)12(18)19;1-19(2,3)5-4-18-9-16-12(17)7-10-6-11(14)8-15-13(10)16;1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-3-7-4-2-6-9-8(7)5-1;1-2(3)4;1-2;;1-2;;;;/h9-11,13H,7-8,12,14H2,1-6H3;6-8,10H,9H2,1-5H3;6-7H,4-5,8H2,1-3H3;6,8H,4-5,7,9H2,1-3H3;4-8H,9-11H2,1-3H3;4-5,11-12H,1-3H3;1-4,6H,5H2;1H3,(H,3,4);1H3;1H4;2H;;;1H2;/q;;;;;;;;;;;-1;+1;;
InChIKeyMMYCUFUDFZSMFP-UHFFFAOYSA-N
MW2557.08 g/mol
LogP16.53
Rot. Bonds32

About CID 157444235

CID 157444235 (PubChem CID 157444235) has the molecular formula C101H141B3Br4IKN11O22Si4Zn and a molecular weight of 2557.08 g/mol.

Molecular Properties

Compound NameCID 157444235
PubChem CID157444235
Molecular FormulaC101H141B3Br4IKN11O22Si4Zn
Molecular Weight2557.08 g/mol
Exact Mass2550.43
IUPAC Name—
SMILESC.C1=Cc2cccnc2C1.CC(=O)O.CI.COc1cc(-c2cnc3c(c2)C(C)(C)C(=O)C3)cc(OC)c1OC.COc1cc(-c2cnc3c(c2)CC(=O)N3COCC[Si](C)(C)C)cc(OC)c1OC.COc1cc(B(O)O)cc(OC)c1OC.C[Si](C)(C)CCOCN1C(=O)C(Br)(Br)c2cc(Br)cnc21.C[Si](C)(C)CCOCN1C(=O)Cc2cc(Br)cnc21.C[Si](C)(C)CCOCn1ccc2cccnc21.O.[B-].[B]=N.[K+].[Zn]
InChIInChI=1S/C22H30N2O5Si.C19H21NO4.C13H17Br3N2O2Si.C13H19BrN2O2Si.C13H20N2OSi.C9H13BO5.C8H7N.C2H4O2.CH3I.CH4.BHN.B.K.H2O.Zn/c1-26-18-10-15(11-19(27-2)21(18)28-3)17-9-16-12-20(25)24(22(16)23-13-17)14-29-7-8-30(4,5)6;1-19(2)13-6-12(10-20-14(13)9-17(19)21)11-7-15(22-3)18(24-5)16(8-11)23-4;1-21(2,3)5-4-20-8-18-11-10(6-9(14)7-17-11)13(15,16)12(18)19;1-19(2,3)5-4-18-9-16-12(17)7-10-6-11(14)8-15-13(10)16;1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-3-7-4-2-6-9-8(7)5-1;1-2(3)4;1-2;;1-2;;;;/h9-11,13H,7-8,12,14H2,1-6H3;6-8,10H,9H2,1-5H3;6-7H,4-5,8H2,1-3H3;6,8H,4-5,7,9H2,1-3H3;4-8H,9-11H2,1-3H3;4-5,11-12H,1-3H3;1-4,6H,5H2;1H3,(H,3,4);1H3;1H4;2H;;;1H2;/q;;;;;;;;;;;-1;+1;;
InChIKeyMMYCUFUDFZSMFP-UHFFFAOYSA-N
XLogP16.53
TPSA413.37 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002557.08
LogP ≤ 516.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'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 157444235?
The IUPAC name of CID 157444235 (CID 157444235) is not available.
What is the SMILES notation for CID 157444235?
The canonical SMILES for CID 157444235 is C.C1=Cc2cccnc2C1.CC(=O)O.CI.COc1cc(-c2cnc3c(c2)C(C)(C)C(=O)C3)cc(OC)c1OC.COc1cc(-c2cnc3c(c2)CC(=O)N3COCC[Si](C)(C)C)cc(OC)c1OC.COc1cc(B(O)O)cc(OC)c1OC.C[Si](C)(C)CCOCN1C(=O)C(Br)(Br)c2cc(Br)cnc21.C[Si](C)(C)CCOCN1C(=O)Cc2cc(Br)cnc21.C[Si](C)(C)CCOCn1ccc2cccnc21.O.[B-].[B]=N.[K+].[Zn].
What is the InChIKey of CID 157444235?
The InChIKey is MMYCUFUDFZSMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5Si.C19H21NO4.C13H17Br3N2O2Si.C13H19BrN2O2Si.C13H20N2OSi.C9H13BO5.C8H7N.C2H4O2.CH3I.CH4.BHN.B.K.H2O.Zn/c1-26-18-10-15(11-19(27-2)21(18)28-3)17-9-16-12-20(25)24(22(16)23-13-17)14-29-7-8-30(4,5)6;1-19(2)13-6-12(10-20-14(13)9-17(19)21)11-7-15(22-3)18(24-5)16(8-11)23-4;1-21(2,3)5-4-20-8-18-11-10(6-9(14)7-17-11)13(15,16)12(18)19;1-19(2,3)5-4-18-9-16-12(17)7-10-6-11(14)8-15-13(10)16;1-17(2,3)10-9-16-11-15-8-6-12-5-4-7-14-13(12)15;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;1-3-7-4-2-6-9-8(7)5-1;1-2(3)4;1-2;;1-2;;;;/h9-11,13H,7-8,12,14H2,1-6H3;6-8,10H,9H2,1-5H3;6-7H,4-5,8H2,1-3H3;6,8H,4-5,7,9H2,1-3H3;4-8H,9-11H2,1-3H3;4-5,11-12H,1-3H3;1-4,6H,5H2;1H3,(H,3,4);1H3;1H4;2H;;;1H2;/q;;;;;;;;;;;-1;+1;;.
What are the key properties of CID 157444235?
CID 157444235 has a molecular weight of 2557.08 g/mol, XLogP of 16.53, 32 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157444235 is sourced from PubChem (CID 157444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).