CID 158700122

C157H176BCl4K2LiN12O20P2PdS2 — CID 158700122

IUPAC—
SMILESCC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3c(c2)N(C)CC3)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H37N3O4S.C27H34BNO5.C27H29N3O3.C25H27N3O3.2C18H15P.C10H15ClN2OS.CH2O3.3ClH.2K.Li.H2O.Pd/c1-7-37-30(35)18-24-9-8-21(2)14-29(24)38-20-22-15-27(26-11-13-34(6)28(26)16-22)23-10-12-32-25(17-23)19-33-39(36)31(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;2-1-4-3;;;;;;;;/h8-17,33H,7,18-20H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-5,7,9-12H,6,8,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4-6,13H,7H2,1-3H3;1,3H;3*1H;;;;1H2;/q;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;/m0.....0........./s1
InChIKeyJKJDKVXJEYWFLL-IRJLQEBWSA-K
MW3021.46 g/mol
LogP25.33
Rot. Bonds42

About CID 158700122

CID 158700122 (PubChem CID 158700122) has the molecular formula C157H176BCl4K2LiN12O20P2PdS2 and a molecular weight of 3021.46 g/mol.

Molecular Properties

Compound NameCID 158700122
PubChem CID158700122
Molecular FormulaC157H176BCl4K2LiN12O20P2PdS2
Molecular Weight3021.46 g/mol
Exact Mass3016.94
IUPAC Name—
SMILESCC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3c(c2)N(C)CC3)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H37N3O4S.C27H34BNO5.C27H29N3O3.C25H27N3O3.2C18H15P.C10H15ClN2OS.CH2O3.3ClH.2K.Li.H2O.Pd/c1-7-37-30(35)18-24-9-8-21(2)14-29(24)38-20-22-15-27(26-11-13-34(6)28(26)16-22)23-10-12-32-25(17-23)19-33-39(36)31(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;2-1-4-3;;;;;;;;/h8-17,33H,7,18-20H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-5,7,9-12H,6,8,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4-6,13H,7H2,1-3H3;1,3H;3*1H;;;;1H2;/q;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;/m0.....0........./s1
InChIKeyJKJDKVXJEYWFLL-IRJLQEBWSA-K
XLogP25.33
TPSA427.94 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds42
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003021.46
LogP ≤ 525.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Analyze CID 158700122 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158700122?
The IUPAC name of CID 158700122 (CID 158700122) is not available.
What is the SMILES notation for CID 158700122?
The canonical SMILES for CID 158700122 is CC(C)(C)[S@](=O)NCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3c(c2)N(C)CC3)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158700122?
The InChIKey is JKJDKVXJEYWFLL-IRJLQEBWSA-K. The full InChI is InChI=1S/C31H37N3O4S.C27H34BNO5.C27H29N3O3.C25H27N3O3.2C18H15P.C10H15ClN2OS.CH2O3.3ClH.2K.Li.H2O.Pd/c1-7-37-30(35)18-24-9-8-21(2)14-29(24)38-20-22-15-27(26-11-13-34(6)28(26)16-22)23-10-12-32-25(17-23)19-33-39(36)31(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)15(14)13-7-9-6-8(11)4-5-12-9;2-1-4-3;;;;;;;;/h8-17,33H,7,18-20H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-5,7,9-12H,6,8,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4-6,13H,7H2,1-3H3;1,3H;3*1H;;;;1H2;/q;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;/m0.....0........./s1.
What are the key properties of CID 158700122?
CID 158700122 has a molecular weight of 3021.46 g/mol, XLogP of 25.33, 42 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158700122 is sourced from PubChem (CID 158700122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).