CID 161064449

C153H178BBr3Cl10F3N36O19SSi3 — CID 161064449

IUPAC—
SMILESC1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2C(N2CCCC2)=CC3)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(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/C32H35FN6O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.BHNS/c1-3-30(40)34-23-7-6-8-24(21-23)41-32-31-26(10-12-28(31)38-13-4-5-14-38)35-29(36-32)20-22-9-11-27(25(33)19-22)39-17-15-37(2)16-18-39;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;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/h3,6-9,11-12,19,21H,1,4-5,10,13-18,20H2,2H3,(H,34,40);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);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;3H
InChIKeyWMTFBLCGLHTOCH-UHFFFAOYSA-N
MW3603.71 g/mol
LogP36.68
Rot. Bonds39

About CID 161064449

CID 161064449 (PubChem CID 161064449) has the molecular formula C153H178BBr3Cl10F3N36O19SSi3 and a molecular weight of 3603.71 g/mol.

Molecular Properties

Compound NameCID 161064449
PubChem CID161064449
Molecular FormulaC153H178BBr3Cl10F3N36O19SSi3
Molecular Weight3603.71 g/mol
Exact Mass3593.76
IUPAC Name—
SMILESC1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2C(N2CCCC2)=CC3)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(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/C32H35FN6O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.BHNS/c1-3-30(40)34-23-7-6-8-24(21-23)41-32-31-26(10-12-28(31)38-13-4-5-14-38)35-29(36-32)20-22-9-11-27(25(33)19-22)39-17-15-37(2)16-18-39;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;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/h3,6-9,11-12,19,21H,1,4-5,10,13-18,20H2,2H3,(H,34,40);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);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;3H
InChIKeyWMTFBLCGLHTOCH-UHFFFAOYSA-N
XLogP36.68
TPSA630.06 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003603.71
LogP ≤ 536.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

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 161064449?
The IUPAC name of CID 161064449 (CID 161064449) is not available.
What is the SMILES notation for CID 161064449?
The canonical SMILES for CID 161064449 is C1CCNC1.C1CCOC1.C=CC(=O)Cl.C=CC(=O)Nc1cccc(Oc2nc(Cc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2C(N2CCCC2)=CC3)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(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 161064449?
The InChIKey is WMTFBLCGLHTOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.C3H3ClO.BHNS/c1-3-30(40)34-23-7-6-8-24(21-23)41-32-31-26(10-12-28(31)38-13-4-5-14-38)35-29(36-32)20-22-9-11-27(25(33)19-22)39-17-15-37(2)16-18-39;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;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/h3,6-9,11-12,19,21H,1,4-5,10,13-18,20H2,2H3,(H,34,40);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);4-6H2,1-3H3;1-4,8H;5H,1-4H2;1-4H2;2H,1H2;3H.
What are the key properties of CID 161064449?
CID 161064449 has a molecular weight of 3603.71 g/mol, XLogP of 36.68, 39 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161064449 is sourced from PubChem (CID 161064449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).