CID 158783238

C161H189B3BrCl3K2N10NaO22P2Pd- — CID 158783238

IUPAC—
SMILESC.C.CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.Cl[Pd]Cl.NCc1cc(Cl)ccn1.O=[C-]OO.[K].[K].[Na+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H36BNO5.C28H31N3O3.C26H27N3O3.C22H24BrNO3.2C18H15P.C12H24B2O4.C6H7ClN2.CHO3.2CH4.2ClH.2K.Na.H2O.Pd/c1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-15-23(29-34-27(4,5)28(6,7)35-29)22-13-14-30(19(2)3)24(22)16-20;1-4-33-28(32)16-22-7-5-6-8-27(22)34-18-20-13-25(21-9-11-30-23(15-21)17-29)24-10-12-31(19(2)3)26(24)14-20;1-17(2)29-10-8-22-23(19-7-9-28-21(13-19)15-27)11-18(12-24(22)29)16-32-25-6-4-3-5-20(25)14-26(30)31;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;2-1-4-3;;;;;;;;;/h9-16,19H,8,17-18H2,1-7H3;5-15,19H,4,16-18,29H2,1-3H3;3-13,17H,14-16,27H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;2*1-15H;1-8H3;1-3H,4,8H2;3H;2*1H4;2*1H;;;;1H2;/q;;;;;;;;-1;;;;;;;+1;;+2/p-3
InChIKeyZEBTUMUSHUFVPC-UHFFFAOYSA-K
MW3104.58 g/mol
LogP29.84
Rot. Bonds41

About CID 158783238

CID 158783238 (PubChem CID 158783238) has the molecular formula C161H189B3BrCl3K2N10NaO22P2Pd- and a molecular weight of 3104.58 g/mol.

Molecular Properties

Compound NameCID 158783238
PubChem CID158783238
Molecular FormulaC161H189B3BrCl3K2N10NaO22P2Pd-
Molecular Weight3104.58 g/mol
Exact Mass3100.02
IUPAC Name—
SMILESC.C.CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.Cl[Pd]Cl.NCc1cc(Cl)ccn1.O=[C-]OO.[K].[K].[Na+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H36BNO5.C28H31N3O3.C26H27N3O3.C22H24BrNO3.2C18H15P.C12H24B2O4.C6H7ClN2.CHO3.2CH4.2ClH.2K.Na.H2O.Pd/c1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-15-23(29-34-27(4,5)28(6,7)35-29)22-13-14-30(19(2)3)24(22)16-20;1-4-33-28(32)16-22-7-5-6-8-27(22)34-18-20-13-25(21-9-11-30-23(15-21)17-29)24-10-12-31(19(2)3)26(24)14-20;1-17(2)29-10-8-22-23(19-7-9-28-21(13-19)15-27)11-18(12-24(22)29)16-32-25-6-4-3-5-20(25)14-26(30)31;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;2-1-4-3;;;;;;;;;/h9-16,19H,8,17-18H2,1-7H3;5-15,19H,4,16-18,29H2,1-3H3;3-13,17H,14-16,27H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;2*1-15H;1-8H3;1-3H,4,8H2;3H;2*1H4;2*1H;;;;1H2;/q;;;;;;;;-1;;;;;;;+1;;+2/p-3
InChIKeyZEBTUMUSHUFVPC-UHFFFAOYSA-K
XLogP29.84
TPSA421.48 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds41
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003104.58
LogP ≤ 529.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158783238?
The IUPAC name of CID 158783238 (CID 158783238) is not available.
What is the SMILES notation for CID 158783238?
The canonical SMILES for CID 158783238 is C.C.CC(C)n1ccc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C(C)C)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.Cl[Pd]Cl.NCc1cc(Cl)ccn1.O=[C-]OO.[K].[K].[Na+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158783238?
The InChIKey is ZEBTUMUSHUFVPC-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H36BNO5.C28H31N3O3.C26H27N3O3.C22H24BrNO3.2C18H15P.C12H24B2O4.C6H7ClN2.CHO3.2CH4.2ClH.2K.Na.H2O.Pd/c1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-15-23(29-34-27(4,5)28(6,7)35-29)22-13-14-30(19(2)3)24(22)16-20;1-4-33-28(32)16-22-7-5-6-8-27(22)34-18-20-13-25(21-9-11-30-23(15-21)17-29)24-10-12-31(19(2)3)26(24)14-20;1-17(2)29-10-8-22-23(19-7-9-28-21(13-19)15-27)11-18(12-24(22)29)16-32-25-6-4-3-5-20(25)14-26(30)31;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-1-2-9-6(3-5)4-8;2-1-4-3;;;;;;;;;/h9-16,19H,8,17-18H2,1-7H3;5-15,19H,4,16-18,29H2,1-3H3;3-13,17H,14-16,27H2,1-2H3,(H,30,31);5-12,15H,4,13-14H2,1-3H3;2*1-15H;1-8H3;1-3H,4,8H2;3H;2*1H4;2*1H;;;;1H2;/q;;;;;;;;-1;;;;;;;+1;;+2/p-3.
What are the key properties of CID 158783238?
CID 158783238 has a molecular weight of 3104.58 g/mol, XLogP of 29.84, 41 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158783238 is sourced from PubChem (CID 158783238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).