CID 161183070

C152H177BBr3Cl10F3N37O19SSi3 — CID 161183070

IUPAC—
SMILESC1CCNC1.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(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.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.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;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;6-8,13-14H,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
InChIKeyBQMPHFLFSUITSX-UHFFFAOYSA-N
MW3604.70 g/mol
LogP36.77
Rot. Bonds39

About CID 161183070

CID 161183070 (PubChem CID 161183070) has the molecular formula C152H177BBr3Cl10F3N37O19SSi3 and a molecular weight of 3604.70 g/mol.

Molecular Properties

Compound NameCID 161183070
PubChem CID161183070
Molecular FormulaC152H177BBr3Cl10F3N37O19SSi3
Molecular Weight3604.70 g/mol
Exact Mass3594.75
IUPAC Name—
SMILESC1CCNC1.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(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.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.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;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;6-8,13-14H,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
InChIKeyBQMPHFLFSUITSX-UHFFFAOYSA-N
XLogP36.77
TPSA645.85 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds39
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003604.70
LogP ≤ 536.77
H-Bond Donors ≤ 59
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 161183070?
The IUPAC name of CID 161183070 (CID 161183070) is not available.
What is the SMILES notation for CID 161183070?
The canonical SMILES for CID 161183070 is 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(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 161183070?
The InChIKey is BQMPHFLFSUITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2.C29H31FN6O3.C22H28ClN5O4Si.C12H16BrCl2N3OSi.C12H6BrClN4O3.C11H16FN3.C6H2BrCl2N3.C6H3Cl2N3.C6H15ClOSi.C6H5NO3.C4H9N.C4H8O.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;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;6-8,13-14H,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 161183070?
CID 161183070 has a molecular weight of 3604.70 g/mol, XLogP of 36.77, 39 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161183070 is sourced from PubChem (CID 161183070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).