CID 160514077

C155H185BBr3Cl10F3N37O17SSi3 — CID 160514077

IUPAC—
SMILESC.C1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Cc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(Cc2nc(Cl)nc3[nH]cc(Br)c23)c1.O=[N+]([O-])c1cccc(O)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C23H30ClN5O3Si.C13H8BrClN4O2.C12H16BrCl2N3OSi.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.CH4.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-32-16-28-15-20(27-9-4-5-10-27)21-19(25-23(24)26-22(21)28)14-17-7-6-8-18(13-17)29(30)31;14-9-6-16-12-11(9)10(17-13(15)18-12)5-7-2-1-3-8(4-7)19(20)21;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13,15H,4-5,9-12,14,16H2,1-3H3;1-4,6H,5H2,(H,16,17,18);6H,4-5,7H2,1-3H3;2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1H4;3H
InChIKeyLKSOVUUCUKPFAZ-UHFFFAOYSA-N
MW3616.80 g/mol
LogP37.00
Rot. Bonds39

About CID 160514077

CID 160514077 (PubChem CID 160514077) has the molecular formula C155H185BBr3Cl10F3N37O17SSi3 and a molecular weight of 3616.80 g/mol.

Molecular Properties

Compound NameCID 160514077
PubChem CID160514077
Molecular FormulaC155H185BBr3Cl10F3N37O17SSi3
Molecular Weight3616.80 g/mol
Exact Mass3606.83
IUPAC Name—
SMILESC.C1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Cc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(Cc2nc(Cl)nc3[nH]cc(Br)c23)c1.O=[N+]([O-])c1cccc(O)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C23H30ClN5O3Si.C13H8BrClN4O2.C12H16BrCl2N3OSi.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.CH4.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-32-16-28-15-20(27-9-4-5-10-27)21-19(25-23(24)26-22(21)28)14-17-7-6-8-18(13-17)29(30)31;14-9-6-16-12-11(9)10(17-13(15)18-12)5-7-2-1-3-8(4-7)19(20)21;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13,15H,4-5,9-12,14,16H2,1-3H3;1-4,6H,5H2,(H,16,17,18);6H,4-5,7H2,1-3H3;2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1H4;3H
InChIKeyLKSOVUUCUKPFAZ-UHFFFAOYSA-N
XLogP37.00
TPSA627.39 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds39
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003616.80
LogP ≤ 537.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160514077?
The IUPAC name of CID 160514077 (CID 160514077) is not available.
What is the SMILES notation for CID 160514077?
The canonical SMILES for CID 160514077 is C.C1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.CN1CCN(c2ccc(Cc3nc4c(c(Oc5cccc([N+](=O)[O-])c5)n3)C(N3CCCC3)=CC4)cc2F)CC1.CN1CCN(c2ccc(N)cc2F)CC1.C[Si](C)(C)CCOCCl.C[Si](C)(C)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Cc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(Cc2nc(Cl)nc3[nH]cc(Br)c23)c1.O=[N+]([O-])c1cccc(O)c1.[B]=NS.
What is the InChIKey of CID 160514077?
The InChIKey is LKSOVUUCUKPFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2.C29H31FN6O3.C23H30ClN5O3Si.C13H8BrClN4O2.C12H16BrCl2N3OSi.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.CH4.BHNS/c1-3-28(40)34-22-7-6-8-23(19-22)41-31-29-26(38-11-4-5-12-38)20-33-30(29)35-27(36-31)18-21-9-10-25(24(32)17-21)39-15-13-37(2)14-16-39;1-33-13-15-35(16-14-33)25-9-7-20(17-23(25)30)18-27-31-24-8-10-26(34-11-2-3-12-34)28(24)29(32-27)39-22-6-4-5-21(19-22)36(37)38;1-33(2,3)12-11-32-16-28-15-20(27-9-4-5-10-27)21-19(25-23(24)26-22(21)28)14-17-7-6-8-18(13-17)29(30)31;14-9-6-16-12-11(9)10(17-13(15)18-12)5-7-2-1-3-8(4-7)19(20)21;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12;7-2-1-10-5-3(2)4(8)11-6(9)12-5;7-4-3-1-2-9-5(3)11-6(8)10-4;1-9(2,3)5-4-8-6-7;8-6-3-1-2-5(4-6)7(9)10;2*1-2-4-5-3-1;1-2-3(4)5;;1-2-3/h3,6-10,17,19-20H,1,4-5,11-16,18H2,2H3,(H,34,40)(H,33,35,36);4-7,9-10,17,19H,2-3,8,11-16,18H2,1H3;6-8,13,15H,4-5,9-12,14,16H2,1-3H3;1-4,6H,5H2,(H,16,17,18);6H,4-5,7H2,1-3H3;2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;1H4;3H.
What are the key properties of CID 160514077?
CID 160514077 has a molecular weight of 3616.80 g/mol, XLogP of 37.00, 39 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160514077 is sourced from PubChem (CID 160514077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).