CID 160844627

C194H203BBrCl4LiN17O39 — CID 160844627

IUPAC—

SMILESC.CC(C)(C)OC(=O)N1CCNCC1.CCc1cc2cc(-c3ccc(C(=O)OC)cc3)cc(OC)c2o1.CCc1cc2cc(Br)cc(OC)c2o1.COC(=O)c1ccc(-c2cc(OC)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.COC(=O)c1ccc(-c2cc(OC)c3oc(CN)cc3c2)cc1.COC(=O)c1ccc(O[B]O)cc1.COc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.ClCCl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.[Li+].[OH-]

InChIInChI=1S/C35H38N4O6.C30H30N4O4.C27H24N2O5.C26H22N2O5.C19H18O4.C18H17NO4.C11H11BrO2.C9H18N2O2.C8H8BO4.C8H8N2O2.2CH2Cl2.CH4.Li.H2O/c1-35(2,3)45-34(42)39-17-15-38(16-18-39)33(41)25-9-7-24(8-10-25)26-19-27-20-29(44-32(27)30(21-26)43-4)13-12-28(40)11-5-23-6-14-31(36)37-22-23;1-37-27-18-23(21-4-6-22(7-5-21)30(36)34-14-12-32-13-15-34)16-24-17-26(38-29(24)27)10-9-25(35)8-2-20-3-11-28(31)33-19-20;1-32-24-15-20(18-5-7-19(8-6-18)27(31)33-2)13-21-14-23(34-26(21)24)11-10-22(30)9-3-17-4-12-25(28)29-16-17;1-32-23-14-19(17-4-6-18(7-5-17)26(30)31)12-20-13-22(33-25(20)23)10-9-21(29)8-2-16-3-11-24(27)28-15-16;1-4-16-10-15-9-14(11-17(21-2)18(15)23-16)12-5-7-13(8-6-12)19(20)22-3;1-21-16-9-13(7-14-8-15(10-19)23-17(14)16)11-3-5-12(6-4-11)18(20)22-2;1-3-9-5-7-4-8(12)6-10(13-2)11(7)14-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-8(10)6-2-4-7(5-3-6)13-9-11;9-7-3-1-6(5-10-7)2-4-8(11)12;2*2-1-3;;;/h5-11,14,19-22H,12-13,15-18H2,1-4H3,(H2,36,37);2-8,11,16-19,32H,9-10,12-15H2,1H3,(H2,31,33);3-9,12-16H,10-11H2,1-2H3,(H2,28,29);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);5-11H,4H2,1-3H3;3-9H,10,19H2,1-2H3;4-6H,3H2,1-2H3;10H,4-7H2,1-3H3;2-5,11H,1H3;1-5H,(H2,9,10)(H,11,12);2*1H2;1H4;;1H2/q;;;;;;;;;;;;;+1;/p-1/b11-5+;8-2+;9-3+;8-2+;;;;;;4-2+;;;;;

InChIKeyAIONAHABRXQPDR-WCGPLRNHSA-M

MW3636.31 g/mol

LogP34.28

Rot. Bonds47

About CID 160844627

CID 160844627 (PubChem CID 160844627) has the molecular formula C194H203BBrCl4LiN17O39 and a molecular weight of 3636.31 g/mol.

Molecular Properties

Compound Name	CID 160844627
PubChem CID	160844627
Molecular Formula	C194H203BBrCl4LiN17O39
Molecular Weight	3636.31 g/mol
Exact Mass	3631.26
IUPAC Name	—
SMILES	C.CC(C)(C)OC(=O)N1CCNCC1.CCc1cc2cc(-c3ccc(C(=O)OC)cc3)cc(OC)c2o1.CCc1cc2cc(Br)cc(OC)c2o1.COC(=O)c1ccc(-c2cc(OC)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.COC(=O)c1ccc(-c2cc(OC)c3oc(CN)cc3c2)cc1.COC(=O)c1ccc(O[B]O)cc1.COc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.ClCCl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.[Li+].[OH-]
InChI	InChI=1S/C35H38N4O6.C30H30N4O4.C27H24N2O5.C26H22N2O5.C19H18O4.C18H17NO4.C11H11BrO2.C9H18N2O2.C8H8BO4.C8H8N2O2.2CH2Cl2.CH4.Li.H2O/c1-35(2,3)45-34(42)39-17-15-38(16-18-39)33(41)25-9-7-24(8-10-25)26-19-27-20-29(44-32(27)30(21-26)43-4)13-12-28(40)11-5-23-6-14-31(36)37-22-23;1-37-27-18-23(21-4-6-22(7-5-21)30(36)34-14-12-32-13-15-34)16-24-17-26(38-29(24)27)10-9-25(35)8-2-20-3-11-28(31)33-19-20;1-32-24-15-20(18-5-7-19(8-6-18)27(31)33-2)13-21-14-23(34-26(21)24)11-10-22(30)9-3-17-4-12-25(28)29-16-17;1-32-23-14-19(17-4-6-18(7-5-17)26(30)31)12-20-13-22(33-25(20)23)10-9-21(29)8-2-16-3-11-24(27)28-15-16;1-4-16-10-15-9-14(11-17(21-2)18(15)23-16)12-5-7-13(8-6-12)19(20)22-3;1-21-16-9-13(7-14-8-15(10-19)23-17(14)16)11-3-5-12(6-4-11)18(20)22-2;1-3-9-5-7-4-8(12)6-10(13-2)11(7)14-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-8(10)6-2-4-7(5-3-6)13-9-11;9-7-3-1-6(5-10-7)2-4-8(11)12;22-1-3;;;/h5-11,14,19-22H,12-13,15-18H2,1-4H3,(H2,36,37);2-8,11,16-19,32H,9-10,12-15H2,1H3,(H2,31,33);3-9,12-16H,10-11H2,1-2H3,(H2,28,29);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);5-11H,4H2,1-3H3;3-9H,10,19H2,1-2H3;4-6H,3H2,1-2H3;10H,4-7H2,1-3H3;2-5,11H,1H3;1-5H,(H2,9,10)(H,11,12);21H2;1H4;;1H2/q;;;;;;;;;;;;;+1;/p-1/b11-5+;8-2+;9-3+;8-2+;;;;;;4-2+;;;;;
InChIKey	AIONAHABRXQPDR-WCGPLRNHSA-M
XLogP	34.28
TPSA	808.46 Å²
H-Bond Donors	11
H-Bond Acceptors	50
Rotatable Bonds	47
Heavy Atoms	257
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3636.31
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160844627?

The IUPAC name of CID 160844627 (CID 160844627) is not available.

What is the SMILES notation for CID 160844627?

The canonical SMILES for CID 160844627 is C.CC(C)(C)OC(=O)N1CCNCC1.CCc1cc2cc(-c3ccc(C(=O)OC)cc3)cc(OC)c2o1.CCc1cc2cc(Br)cc(OC)c2o1.COC(=O)c1ccc(-c2cc(OC)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.COC(=O)c1ccc(-c2cc(OC)c3oc(CN)cc3c2)cc1.COC(=O)c1ccc(O[B]O)cc1.COc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.ClCCl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.[Li+].[OH-].

What is the InChIKey of CID 160844627?

The InChIKey is AIONAHABRXQPDR-WCGPLRNHSA-M. The full InChI is InChI=1S/C35H38N4O6.C30H30N4O4.C27H24N2O5.C26H22N2O5.C19H18O4.C18H17NO4.C11H11BrO2.C9H18N2O2.C8H8BO4.C8H8N2O2.2CH2Cl2.CH4.Li.H2O/c1-35(2,3)45-34(42)39-17-15-38(16-18-39)33(41)25-9-7-24(8-10-25)26-19-27-20-29(44-32(27)30(21-26)43-4)13-12-28(40)11-5-23-6-14-31(36)37-22-23;1-37-27-18-23(21-4-6-22(7-5-21)30(36)34-14-12-32-13-15-34)16-24-17-26(38-29(24)27)10-9-25(35)8-2-20-3-11-28(31)33-19-20;1-32-24-15-20(18-5-7-19(8-6-18)27(31)33-2)13-21-14-23(34-26(21)24)11-10-22(30)9-3-17-4-12-25(28)29-16-17;1-32-23-14-19(17-4-6-18(7-5-17)26(30)31)12-20-13-22(33-25(20)23)10-9-21(29)8-2-16-3-11-24(27)28-15-16;1-4-16-10-15-9-14(11-17(21-2)18(15)23-16)12-5-7-13(8-6-12)19(20)22-3;1-21-16-9-13(7-14-8-15(10-19)23-17(14)16)11-3-5-12(6-4-11)18(20)22-2;1-3-9-5-7-4-8(12)6-10(13-2)11(7)14-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-8(10)6-2-4-7(5-3-6)13-9-11;9-7-3-1-6(5-10-7)2-4-8(11)12;2*2-1-3;;;/h5-11,14,19-22H,12-13,15-18H2,1-4H3,(H2,36,37);2-8,11,16-19,32H,9-10,12-15H2,1H3,(H2,31,33);3-9,12-16H,10-11H2,1-2H3,(H2,28,29);2-8,11-15H,9-10H2,1H3,(H2,27,28)(H,30,31);5-11H,4H2,1-3H3;3-9H,10,19H2,1-2H3;4-6H,3H2,1-2H3;10H,4-7H2,1-3H3;2-5,11H,1H3;1-5H,(H2,9,10)(H,11,12);2*1H2;1H4;;1H2/q;;;;;;;;;;;;;+1;/p-1/b11-5+;8-2+;9-3+;8-2+;;;;;;4-2+;;;;;.

What are the key properties of CID 160844627?

CID 160844627 has a molecular weight of 3636.31 g/mol, XLogP of 34.28, 47 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160844627 is sourced from PubChem (CID 160844627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Structure

Quick Facts

FormulaC194H203BBrCl4LiN17O39

Weight3636.31

LogP34.28

TPSA808.46

SMILES

C.CC(C)(C)OC(=O)N1CCNCC1.CCc1cc2cc(-c3ccc(C(=O)OC)cc3)cc(OC)c2o1.CCc1cc2cc(Br)cc(OC)c2o1.COC(=O)c1ccc(-c2cc(OC)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.COC(=O)c1ccc(-c2cc(OC)c3oc(CN)cc3c2)cc1.COC(=O)c1ccc(O[B]O)cc1.COc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.COc1cc(-c2ccc(C(=O)O)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.ClCCl.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1.[Li+].[OH-]