CID 158524929

C24H19BF2I2N9Na3O12S4 — CID 158524929

IUPAC—
SMILESNc1c(/N=N/c2cc(Nc3cc(F)nc(F)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([B])I.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21F2N9O12S4.BHI2.3Na/c25-19-11-20(31-24(26)30-19)29-13-3-6-17(49(38,39)40)15(9-13)33-34-16-10-18(50(41,42)43)22(28)23(21(16)27)35-32-12-1-4-14(5-2-12)48(36,37)8-7-47-51(44,45)46;1-3-2;;;/h1-6,9-11H,7-8,27-28H2,(H,29,30,31)(H,38,39,40)(H,41,42,43)(H,44,45,46);3H;;;/q;;3*+1/p-3/b34-33+,35-32+;;;;/i;3D;;;
InChIKeyVCSUJQDEKGISRV-LSLZBLRDSA-K
MW1126.33 g/mol
LogP-5.31
Rot. Bonds13

About CID 158524929

CID 158524929 (PubChem CID 158524929) has the molecular formula C24H19BF2I2N9Na3O12S4 and a molecular weight of 1126.33 g/mol.

Molecular Properties

Compound NameCID 158524929
PubChem CID158524929
Molecular FormulaC24H19BF2I2N9Na3O12S4
Molecular Weight1126.33 g/mol
Exact Mass1125.79
IUPAC Name—
SMILESNc1c(/N=N/c2cc(Nc3cc(F)nc(F)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([B])I.[Na+].[Na+].[Na+]
InChIInChI=1S/C24H21F2N9O12S4.BHI2.3Na/c25-19-11-20(31-24(26)30-19)29-13-3-6-17(49(38,39)40)15(9-13)33-34-16-10-18(50(41,42)43)22(28)23(21(16)27)35-32-12-1-4-14(5-2-12)48(36,37)8-7-47-51(44,45)46;1-3-2;;;/h1-6,9-11H,7-8,27-28H2,(H,29,30,31)(H,38,39,40)(H,41,42,43)(H,44,45,46);3H;;;/q;;3*+1/p-3/b34-33+,35-32+;;;;/i;3D;;;
InChIKeyVCSUJQDEKGISRV-LSLZBLRDSA-K
XLogP-5.31
TPSA354.26 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.33
LogP ≤ 5-5.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;dideuterio(iodo)-λ3-iodane
CID 161415390
pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate
CID 21028796
trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
CID 157082296
2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21028627
nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 160812524
tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836847
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
CID 157059586
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527

Frequently Asked Questions

What is the IUPAC name of CID 158524929?
The IUPAC name of CID 158524929 (CID 158524929) is not available.
What is the SMILES notation for CID 158524929?
The canonical SMILES for CID 158524929 is Nc1c(/N=N/c2cc(Nc3cc(F)nc(F)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[2H]I([B])I.[Na+].[Na+].[Na+].
What is the InChIKey of CID 158524929?
The InChIKey is VCSUJQDEKGISRV-LSLZBLRDSA-K. The full InChI is InChI=1S/C24H21F2N9O12S4.BHI2.3Na/c25-19-11-20(31-24(26)30-19)29-13-3-6-17(49(38,39)40)15(9-13)33-34-16-10-18(50(41,42)43)22(28)23(21(16)27)35-32-12-1-4-14(5-2-12)48(36,37)8-7-47-51(44,45)46;1-3-2;;;/h1-6,9-11H,7-8,27-28H2,(H,29,30,31)(H,38,39,40)(H,41,42,43)(H,44,45,46);3H;;;/q;;3*+1/p-3/b34-33+,35-32+;;;;/i;3D;;;.
What are the key properties of CID 158524929?
CID 158524929 has a molecular weight of 1126.33 g/mol, XLogP of -5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158524929 is sourced from PubChem (CID 158524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).