CID 167629127

C142H161B2Br4Cl2F3LiN16Na2O24 — CID 167629127

IUPAC—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(CC3CC3)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(CC3CC3)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(CC3CC3)nc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F.NCc1cccc(B(O)O)c1F.O=C(O)c1cc(Br)c2cn(CC3CC3)nc2c1.OCc1cc(Br)c2cn(CC3CC3)nc2c1.[B].[H-].[Li+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C13H13BrN2O2.C12H11BrN2O2.C12H13BrN2O.C10H12O3.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.Li.2Na.2H2O.H/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-17-33(16-19-10-11-19)32-26(25)13-20;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-13-25(12-15-7-8-15)24-20(18)10-16;1-18-13(17)9-4-11(14)10-7-16(6-8-2-3-8)15-12(10)5-9;13-10-3-8(12(16)17)4-11-9(10)6-15(14-11)5-7-1-2-7;13-11-3-9(7-16)4-12-10(11)6-15(14-12)5-8-1-2-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h3-9,12-13,17,19H,2,10-11,14-16,18,31H2,1H3;1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33);3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,1-2,5H2,(H,16,17);3-4,6,8,16H,1-2,5,7H2;3-6,11H,2,7H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;;3*+1;;;-1/p-2
InChIKeyNXNZFASVYWUPHC-UHFFFAOYSA-L
MW2998.00 g/mol
LogP17.05
Rot. Bonds43

About CID 167629127

CID 167629127 (PubChem CID 167629127) has the molecular formula C142H161B2Br4Cl2F3LiN16Na2O24 and a molecular weight of 2998.00 g/mol.

Molecular Properties

Compound NameCID 167629127
PubChem CID167629127
Molecular FormulaC142H161B2Br4Cl2F3LiN16Na2O24
Molecular Weight2998.00 g/mol
Exact Mass2991.81
IUPAC Name—
SMILESCC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(CC3CC3)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(CC3CC3)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(CC3CC3)nc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F.NCc1cccc(B(O)O)c1F.O=C(O)c1cc(Br)c2cn(CC3CC3)nc2c1.OCc1cc(Br)c2cn(CC3CC3)nc2c1.[B].[H-].[Li+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C13H13BrN2O2.C12H11BrN2O2.C12H13BrN2O.C10H12O3.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.Li.2Na.2H2O.H/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-17-33(16-19-10-11-19)32-26(25)13-20;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-13-25(12-15-7-8-15)24-20(18)10-16;1-18-13(17)9-4-11(14)10-7-16(6-8-2-3-8)15-12(10)5-9;13-10-3-8(12(16)17)4-11-9(10)6-15(14-11)5-7-1-2-7;13-11-3-9(7-16)4-12-10(11)6-15(14-12)5-8-1-2-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h3-9,12-13,17,19H,2,10-11,14-16,18,31H2,1H3;1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33);3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,1-2,5H2,(H,16,17);3-4,6,8,16H,1-2,5,7H2;3-6,11H,2,7H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;;3*+1;;;-1/p-2
InChIKeyNXNZFASVYWUPHC-UHFFFAOYSA-L
XLogP17.05
TPSA572.16 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds43
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002998.00
LogP ≤ 517.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167629127?
The IUPAC name of CID 167629127 (CID 167629127) is not available.
What is the SMILES notation for CID 167629127?
The canonical SMILES for CID 167629127 is CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cn(CC3CC3)nc2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cn(CC3CC3)nc2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2cn(CC3CC3)nc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F.NCc1cccc(B(O)O)c1F.O=C(O)c1cc(Br)c2cn(CC3CC3)nc2c1.OCc1cc(Br)c2cn(CC3CC3)nc2c1.[B].[H-].[Li+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of CID 167629127?
The InChIKey is NXNZFASVYWUPHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C13H13BrN2O2.C12H11BrN2O2.C12H13BrN2O.C10H12O3.C7H9BFNO2.C5H9ClO2.C5H11NO.B.ClH.Li.2Na.2H2O.H/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-17-33(16-19-10-11-19)32-26(25)13-20;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-13-25(12-15-7-8-15)24-20(18)10-16;1-18-13(17)9-4-11(14)10-7-16(6-8-2-3-8)15-12(10)5-9;13-10-3-8(12(16)17)4-11-9(10)6-15(14-11)5-7-1-2-7;13-11-3-9(7-16)4-12-10(11)6-15(14-12)5-8-1-2-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-7-5(4-10)2-1-3-6(7)8(11)12;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;;;;;;;;/h3-9,12-13,17,19H,2,10-11,14-16,18,31H2,1H3;1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33);3-6,9-10,13,15H,2,7-8,11-12,14H2,1H3;4-5,7-8H,2-3,6H2,1H3;3-4,6-7H,1-2,5H2,(H,16,17);3-4,6,8,16H,1-2,5,7H2;3-6,11H,2,7H2,1H3;1-3,11-12H,4,10H2;4H,3H2,1-2H3;2-5H2,1H3;;1H;;;;2*1H2;/q;;;;;;;;;;;;3*+1;;;-1/p-2.
What are the key properties of CID 167629127?
CID 167629127 has a molecular weight of 2998.00 g/mol, XLogP of 17.05, 43 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167629127 is sourced from PubChem (CID 167629127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).