CID 159868033

C142H154BBr3Cl9F3N37O17SSi2 — CID 159868033

IUPAC—
SMILESC1CCNC1.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)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H5NO3.C4H9N.C3H3ClO.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)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;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;8-6-3-1-2-5(4-6)7(9)10;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;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);1-4,8H;5H,1-4H2;2H,1H2;3H
InChIKeyGWSKIDYGBFEVFB-UHFFFAOYSA-N
MW3365.87 g/mol
LogP33.44
Rot. Bonds35

About CID 159868033

CID 159868033 (PubChem CID 159868033) has the molecular formula C142H154BBr3Cl9F3N37O17SSi2 and a molecular weight of 3365.87 g/mol.

Molecular Properties

Compound NameCID 159868033
PubChem CID159868033
Molecular FormulaC142H154BBr3Cl9F3N37O17SSi2
Molecular Weight3365.87 g/mol
Exact Mass3356.64
IUPAC Name—
SMILESC1CCNC1.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)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS
InChIInChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H5NO3.C4H9N.C3H3ClO.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)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;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;8-6-3-1-2-5(4-6)7(9)10;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;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);1-4,8H;5H,1-4H2;2H,1H2;3H
InChIKeyGWSKIDYGBFEVFB-UHFFFAOYSA-N
XLogP33.44
TPSA627.39 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds35
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003365.87
LogP ≤ 533.44
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159868033?
The IUPAC name of CID 159868033 (CID 159868033) is not available.
What is the SMILES notation for CID 159868033?
The canonical SMILES for CID 159868033 is C1CCNC1.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)CCOCn1cc(Br)c2c(Cl)nc(Cl)nc21.C[Si](C)(C)CCOCn1cc(N2CCCC2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.Clc1nc(Cl)c2c(Br)c[nH]c2n1.Clc1nc(Cl)c2cc[nH]c2n1.O=[N+]([O-])c1cccc(O)c1.O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3[nH]cc(Br)c23)c1.[B]=NS.
What is the InChIKey of CID 159868033?
The InChIKey is GWSKIDYGBFEVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H5NO3.C4H9N.C3H3ClO.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)12-11-31-15-27-14-18(26-9-4-5-10-26)19-20(27)24-22(23)25-21(19)32-17-8-6-7-16(13-17)28(29)30;1-20(2,3)5-4-19-7-18-6-8(13)9-10(14)16-12(15)17-11(9)18;13-8-5-15-10-9(8)11(17-12(14)16-10)21-7-3-1-2-6(4-7)18(19)20;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;8-6-3-1-2-5(4-6)7(9)10;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;6-8,13-14H,4-5,9-12,15H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H,(H,15,16,17);2-3,8H,4-7,13H2,1H3;1H,(H,10,11,12);1-2H,(H,9,10,11);1-4,8H;5H,1-4H2;2H,1H2;3H.
What are the key properties of CID 159868033?
CID 159868033 has a molecular weight of 3365.87 g/mol, XLogP of 33.44, 35 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159868033 is sourced from PubChem (CID 159868033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).