CID 158413737

C93H144BBrCl3N21NaO12SSi4 — CID 158413737

IUPAC—
SMILESC.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+]
InChIInChI=1S/C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C5H12N2.C4H9O.CH4.BHNS.Na/c1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;-1;;;+1
InChIKeyBFYNLSFLXSFISP-UHFFFAOYSA-N
MW2112.79 g/mol
LogP16.31
Rot. Bonds39

About CID 158413737

CID 158413737 (PubChem CID 158413737) has the molecular formula C93H144BBrCl3N21NaO12SSi4 and a molecular weight of 2112.79 g/mol.

Molecular Properties

Compound NameCID 158413737
PubChem CID158413737
Molecular FormulaC93H144BBrCl3N21NaO12SSi4
Molecular Weight2112.79 g/mol
Exact Mass2108.83
IUPAC Name—
SMILESC.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+]
InChIInChI=1S/C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C5H12N2.C4H9O.CH4.BHNS.Na/c1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;-1;;;+1
InChIKeyBFYNLSFLXSFISP-UHFFFAOYSA-N
XLogP16.31
TPSA439.44 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.79
LogP ≤ 516.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 158413737?
The IUPAC name of CID 158413737 (CID 158413737) is not available.
What is the SMILES notation for CID 158413737?
The canonical SMILES for CID 158413737 is C.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+].
What is the InChIKey of CID 158413737?
The InChIKey is BFYNLSFLXSFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C5H12N2.C4H9O.CH4.BHNS.Na/c1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;-1;;;+1.
What are the key properties of CID 158413737?
CID 158413737 has a molecular weight of 2112.79 g/mol, XLogP of 16.31, 39 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158413737 is sourced from PubChem (CID 158413737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).