CID 158431023

C155H131BBrCl2F24I2N20NaO22S+ — CID 158431023

IUPAC—
SMILESC.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(N)cc1C(F)(F)F.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.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.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.[B]=NS.[Na+]
InChIInChI=1S/C27H20F3N3O3.C25H17ClF3N3O.C25H18F3N3O2.C19H16F3IO3.C10H8F3NO4.C10H10F3NO2.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO2.C7H5N4.C5H12N2.C2H4O2.CH4.BHNS.Na/c1-17-5-7-21(14-20(17)9-10-23-15-31-26-4-3-11-32-33(23)26)25(35)13-19-6-8-22(16-36-18(2)34)24(12-19)27(28,29)30;1-16-4-6-19(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;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;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;1-6(15)16-5-7-2-3-8(14)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;/h3-8,11-12,14-15H,13,16H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;3-7,9H,8,10H2,1-2H3;2-4H,5H2,1H3;2-4H,5,14H2,1H3;1-3H,4H2;2-4H,1H3;2-4H,1H3;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;/q;;;;;;;;;+1;;;;;+1/p-1
InChIKeyIDCMTNFAIRSNDR-UHFFFAOYSA-M
MW3552.31 g/mol
LogP30.04
Rot. Bonds27

About CID 158431023

CID 158431023 (PubChem CID 158431023) has the molecular formula C155H131BBrCl2F24I2N20NaO22S+ and a molecular weight of 3552.31 g/mol.

Molecular Properties

Compound NameCID 158431023
PubChem CID158431023
Molecular FormulaC155H131BBrCl2F24I2N20NaO22S+
Molecular Weight3552.31 g/mol
Exact Mass3548.57
IUPAC Name—
SMILESC.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(N)cc1C(F)(F)F.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.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.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.[B]=NS.[Na+]
InChIInChI=1S/C27H20F3N3O3.C25H17ClF3N3O.C25H18F3N3O2.C19H16F3IO3.C10H8F3NO4.C10H10F3NO2.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO2.C7H5N4.C5H12N2.C2H4O2.CH4.BHNS.Na/c1-17-5-7-21(14-20(17)9-10-23-15-31-26-4-3-11-32-33(23)26)25(35)13-19-6-8-22(16-36-18(2)34)24(12-19)27(28,29)30;1-16-4-6-19(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;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;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;1-6(15)16-5-7-2-3-8(14)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;/h3-8,11-12,14-15H,13,16H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;3-7,9H,8,10H2,1-2H3;2-4H,5H2,1H3;2-4H,5,14H2,1H3;1-3H,4H2;2-4H,1H3;2-4H,1H3;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;/q;;;;;;;;;+1;;;;;+1/p-1
InChIKeyIDCMTNFAIRSNDR-UHFFFAOYSA-M
XLogP30.04
TPSA558.62 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds27
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003552.31
LogP ≤ 530.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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 158431023?
The IUPAC name of CID 158431023 (CID 158431023) is not available.
What is the SMILES notation for CID 158431023?
The canonical SMILES for CID 158431023 is C.C#C[n+]1cnc2cccnn21.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(I)c2)cc1C(F)(F)F.CC(=O)OCc1ccc(N)cc1C(F)(F)F.CC(=O)OCc1ccc([N+](=O)[O-])cc1C(F)(F)F.CC(=O)[O-].CN1CCNCC1.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.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.[B]=NS.[Na+].
What is the InChIKey of CID 158431023?
The InChIKey is IDCMTNFAIRSNDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20F3N3O3.C25H17ClF3N3O.C25H18F3N3O2.C19H16F3IO3.C10H8F3NO4.C10H10F3NO2.C8H5BrF3NO2.C8H6ClIO.C8H6F3NO2.C7H5N4.C5H12N2.C2H4O2.CH4.BHNS.Na/c1-17-5-7-21(14-20(17)9-10-23-15-31-26-4-3-11-32-33(23)26)25(35)13-19-6-8-22(16-36-18(2)34)24(12-19)27(28,29)30;1-16-4-6-19(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;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;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;1-6(15)18-5-7-2-3-8(14(16)17)4-9(7)10(11,12)13;1-6(15)16-5-7-2-3-8(14)4-9(7)10(11,12)13;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(8(9)11)4-7(5)10;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-2-10-6-8-7-4-3-5-9-11(7)10;1-7-4-2-6-3-5-7;1-2(3)4;;1-2-3;/h3-8,11-12,14-15H,13,16H2,1-2H3;2-7,10-11,13,15H,12,14H2,1H3;2-7,10-11,13-14,32H,12,15H2,1H3;3-7,9H,8,10H2,1-2H3;2-4H,5H2,1H3;2-4H,5,14H2,1H3;1-3H,4H2;2-4H,1H3;2-4H,1H3;1,3-6H;6H,2-5H2,1H3;1H3,(H,3,4);1H4;3H;/q;;;;;;;;;+1;;;;;+1/p-1.
What are the key properties of CID 158431023?
CID 158431023 has a molecular weight of 3552.31 g/mol, XLogP of 30.04, 27 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158431023 is sourced from PubChem (CID 158431023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).