CID 158878814

C145H108B2Cl4F24I2MnN18Na2O22S — CID 158878814

IUPAC—
SMILESC#Cc1cnc2cccnn12.CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.Mn.2Na.2O.2H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1;;;2*-1
InChIKeyGWQRFACUSPPYJN-UHFFFAOYSA-N
MW3460.74 g/mol
LogP25.97
Rot. Bonds24

About CID 158878814

CID 158878814 (PubChem CID 158878814) has the molecular formula C145H108B2Cl4F24I2MnN18Na2O22S and a molecular weight of 3460.74 g/mol.

Molecular Properties

Compound NameCID 158878814
PubChem CID158878814
Molecular FormulaC145H108B2Cl4F24I2MnN18Na2O22S
Molecular Weight3460.74 g/mol
Exact Mass3457.34
IUPAC Name—
SMILESC#Cc1cnc2cccnn12.CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.Mn.2Na.2O.2H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1;;;2*-1
InChIKeyGWQRFACUSPPYJN-UHFFFAOYSA-N
XLogP25.97
TPSA574.07 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003460.74
LogP ≤ 525.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158878814?
The IUPAC name of CID 158878814 (CID 158878814) is not available.
What is the SMILES notation for CID 158878814?
The canonical SMILES for CID 158878814 is C#Cc1cnc2cccnn12.CN1CCNCC1.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)cc1I.Cc1ccc(C(=O)Cc2ccc(CCl)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cl)cc1I.Nc1ccc(C=O)c(C(F)(F)F)c1.O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.O=Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=S(Cl)Cl.O=[Mn]=O.O=[N+]([O-])c1ccc(CO)c(C(F)(F)F)c1.[B].[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 158878814?
The InChIKey is GWQRFACUSPPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O.C25H18F3N3O2.C25H16F3N3O2.C17H12F3IO2.C8H6ClIO.C8H4F3NO4.C8H6F3NO3.C8H4F3NO3.C8H6F3NO.C8H5N3.C5H12N2.2B.Cl2OS.Mn.2Na.2O.2H/c1-16-4-6-19(13-18(16)8-9-21-15-30-24-3-2-10-31-32(21)24)23(33)12-17-5-7-20(14-26)22(11-17)25(27,28)29;2*1-16-4-6-19(13-18(16)8-9-21-14-29-24-3-2-10-30-31(21)24)23(33)12-17-5-7-20(15-32)22(11-17)25(26,27)28;1-10-2-4-12(8-15(10)21)16(23)7-11-3-5-13(9-22)14(6-11)17(18,19)20;1-5-2-3-6(8(9)11)4-7(5)10;9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14;2*9-8(10,11)7-3-6(12(14)15)2-1-5(7)4-13;9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-2-7-6-9-8-4-3-5-10-11(7)8;1-7-4-2-6-3-5-7;;;1-4(2)3;;;;;;;/h2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;2-7,10-11,13-15H,12H2,1H3;2-6,8-9H,7H2,1H3;2-4H,1H3;1-3H,(H,13,14);1-3,13H,4H2;1-4H;1-4H,12H2;1,3-6H;6H,2-5H2,1H3;;;;;;;;;;/q;;;;;;;;;;;;;;;2*+1;;;2*-1.
What are the key properties of CID 158878814?
CID 158878814 has a molecular weight of 3460.74 g/mol, XLogP of 25.97, 24 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158878814 is sourced from PubChem (CID 158878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).