CID 158592181

C176H252B2Br3ClF5N10O38PdS — CID 158592181

IUPAC—
SMILESCC(=O)O.CC(=O)O.CC1(C)O[B]OC1(C)C.CC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](NN)C(C)(C)C.CC[C@@H](NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C.Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1OCCOC1CCCCO1.Cc1cc(C)cc(C(=O)Cl)c1.Cc1ccc(S(=O)(=O)O)cc1.O=CO.[Pd]
InChIInChI=1S/C37H55BN2O7.C31H43BrN2O5.C31H44N2O5.C22H35BrN2O4.C21H18BrF5O5.C9H9ClO.C7H18N2.C7H8O3S.C6H12BO2.2C2H4O2.CH2O2.Pd/c1-12-30(35(5,6)7)40(34(42)27-22-24(2)21-25(3)23-27)39-33(41)28-16-17-29(38-46-36(8,9)37(10,11)47-38)32(26(28)4)45-20-19-44-31-15-13-14-18-43-31;1-8-26(31(5,6)7)34(30(36)23-18-20(2)17-21(3)19-23)33-29(35)24-12-13-25(32)28(22(24)4)39-16-15-38-27-11-9-10-14-37-27;1-8-27(31(5,6)7)33(30(35)24-19-21(2)18-22(3)20-24)32-29(34)25-12-11-13-26(23(25)4)36-16-17-38-28-14-9-10-15-37-28;1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19;1-10-11(21(28)32-20-17(26)15(24)14(23)16(25)18(20)27)5-6-12(22)19(10)31-9-8-30-13-4-2-3-7-29-13;1-6-3-7(2)5-8(4-6)9(10)11;1-5-6(9-8)7(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2)6(3,4)9-7-8-5;2*1-2(3)4;2-1-3;/h16-17,21-23,30-31H,12-15,18-20H2,1-11H3,(H,39,41);12-13,17-19,26-27H,8-11,14-16H2,1-7H3,(H,33,35);11-13,18-20,27-28H,8-10,14-17H2,1-7H3,(H,32,34);10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26);5-6,13H,2-4,7-9H2,1H3;3-5H,1-2H3;6,9H,5,8H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H3;2*1H3,(H,3,4);1H,(H,2,3);/t30-,31?;26-,27?;27-,28?;18-,19?;;;6-;;;;;;/m1111..1....../s1
InChIKeyVSOOPNSYMROYFM-IPZWYGLFSA-N
MW3646.25 g/mol
LogP36.04
Rot. Bonds48

About CID 158592181

CID 158592181 (PubChem CID 158592181) has the molecular formula C176H252B2Br3ClF5N10O38PdS and a molecular weight of 3646.25 g/mol.

Molecular Properties

Compound NameCID 158592181
PubChem CID158592181
Molecular FormulaC176H252B2Br3ClF5N10O38PdS
Molecular Weight3646.25 g/mol
Exact Mass3640.42
IUPAC Name—
SMILESCC(=O)O.CC(=O)O.CC1(C)O[B]OC1(C)C.CC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](NN)C(C)(C)C.CC[C@@H](NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C.Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1OCCOC1CCCCO1.Cc1cc(C)cc(C(=O)Cl)c1.Cc1ccc(S(=O)(=O)O)cc1.O=CO.[Pd]
InChIInChI=1S/C37H55BN2O7.C31H43BrN2O5.C31H44N2O5.C22H35BrN2O4.C21H18BrF5O5.C9H9ClO.C7H18N2.C7H8O3S.C6H12BO2.2C2H4O2.CH2O2.Pd/c1-12-30(35(5,6)7)40(34(42)27-22-24(2)21-25(3)23-27)39-33(41)28-16-17-29(38-46-36(8,9)37(10,11)47-38)32(26(28)4)45-20-19-44-31-15-13-14-18-43-31;1-8-26(31(5,6)7)34(30(36)23-18-20(2)17-21(3)19-23)33-29(35)24-12-13-25(32)28(22(24)4)39-16-15-38-27-11-9-10-14-37-27;1-8-27(31(5,6)7)33(30(35)24-19-21(2)18-22(3)20-24)32-29(34)25-12-11-13-26(23(25)4)36-16-17-38-28-14-9-10-15-37-28;1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19;1-10-11(21(28)32-20-17(26)15(24)14(23)16(25)18(20)27)5-6-12(22)19(10)31-9-8-30-13-4-2-3-7-29-13;1-6-3-7(2)5-8(4-6)9(10)11;1-5-6(9-8)7(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2)6(3,4)9-7-8-5;2*1-2(3)4;2-1-3;/h16-17,21-23,30-31H,12-15,18-20H2,1-11H3,(H,39,41);12-13,17-19,26-27H,8-11,14-16H2,1-7H3,(H,33,35);11-13,18-20,27-28H,8-10,14-17H2,1-7H3,(H,32,34);10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26);5-6,13H,2-4,7-9H2,1H3;3-5H,1-2H3;6,9H,5,8H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H3;2*1H3,(H,3,4);1H,(H,2,3);/t30-,31?;26-,27?;27-,28?;18-,19?;;;6-;;;;;;/m1111..1....../s1
InChIKeyVSOOPNSYMROYFM-IPZWYGLFSA-N
XLogP36.04
TPSA612.42 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds48
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003646.25
LogP ≤ 536.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158592181?
The IUPAC name of CID 158592181 (CID 158592181) is not available.
What is the SMILES notation for CID 158592181?
The canonical SMILES for CID 158592181 is CC(=O)O.CC(=O)O.CC1(C)O[B]OC1(C)C.CC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1cccc(OCCOC2CCCCO2)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](NN)C(C)(C)C.CC[C@@H](NNC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C)C(C)(C)C.Cc1c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)ccc(Br)c1OCCOC1CCCCO1.Cc1cc(C)cc(C(=O)Cl)c1.Cc1ccc(S(=O)(=O)O)cc1.O=CO.[Pd].
What is the InChIKey of CID 158592181?
The InChIKey is VSOOPNSYMROYFM-IPZWYGLFSA-N. The full InChI is InChI=1S/C37H55BN2O7.C31H43BrN2O5.C31H44N2O5.C22H35BrN2O4.C21H18BrF5O5.C9H9ClO.C7H18N2.C7H8O3S.C6H12BO2.2C2H4O2.CH2O2.Pd/c1-12-30(35(5,6)7)40(34(42)27-22-24(2)21-25(3)23-27)39-33(41)28-16-17-29(38-46-36(8,9)37(10,11)47-38)32(26(28)4)45-20-19-44-31-15-13-14-18-43-31;1-8-26(31(5,6)7)34(30(36)23-18-20(2)17-21(3)19-23)33-29(35)24-12-13-25(32)28(22(24)4)39-16-15-38-27-11-9-10-14-37-27;1-8-27(31(5,6)7)33(30(35)24-19-21(2)18-22(3)20-24)32-29(34)25-12-11-13-26(23(25)4)36-16-17-38-28-14-9-10-15-37-28;1-6-18(22(3,4)5)24-25-21(26)16-10-11-17(23)20(15(16)2)29-14-13-28-19-9-7-8-12-27-19;1-10-11(21(28)32-20-17(26)15(24)14(23)16(25)18(20)27)5-6-12(22)19(10)31-9-8-30-13-4-2-3-7-29-13;1-6-3-7(2)5-8(4-6)9(10)11;1-5-6(9-8)7(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2)6(3,4)9-7-8-5;2*1-2(3)4;2-1-3;/h16-17,21-23,30-31H,12-15,18-20H2,1-11H3,(H,39,41);12-13,17-19,26-27H,8-11,14-16H2,1-7H3,(H,33,35);11-13,18-20,27-28H,8-10,14-17H2,1-7H3,(H,32,34);10-11,18-19,24H,6-9,12-14H2,1-5H3,(H,25,26);5-6,13H,2-4,7-9H2,1H3;3-5H,1-2H3;6,9H,5,8H2,1-4H3;2-5H,1H3,(H,8,9,10);1-4H3;2*1H3,(H,3,4);1H,(H,2,3);/t30-,31?;26-,27?;27-,28?;18-,19?;;;6-;;;;;;/m1111..1....../s1.
What are the key properties of CID 158592181?
CID 158592181 has a molecular weight of 3646.25 g/mol, XLogP of 36.04, 48 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158592181 is sourced from PubChem (CID 158592181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).