tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))

C76H48N8O28S4Ti4 — CID 139171580

IUPACtetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.4C7H6O6S.4O.4Ti/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;;;;;/h4*1-8H;4*1-3,8H,(H,9,10)(H,11,12,13);;;;;;;;/q;;;;;;;;4*-2;4*+4/p-8
InChIKeyQIWBSEDXHBVFGV-UHFFFAOYSA-F
MW1840.98 g/mol
LogP8.10
Rot. Bonds8

About tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))

tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)) (PubChem CID 139171580) has the molecular formula C76H48N8O28S4Ti4 and a molecular weight of 1840.98 g/mol. Its IUPAC name is tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))
PubChem CID139171580
Molecular FormulaC76H48N8O28S4Ti4
Molecular Weight1840.98 g/mol
Exact Mass1839.94
IUPAC Nametetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C12H8N2.4C7H6O6S.4O.4Ti/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;;;;;/h4*1-8H;4*1-3,8H,(H,9,10)(H,11,12,13);;;;;;;;/q;;;;;;;;4*-2;4*+4/p-8
InChIKeyQIWBSEDXHBVFGV-UHFFFAOYSA-F
XLogP8.10
TPSA687.36 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.98
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Aqua(1,10-phenanthroline)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II) (1,10-phenanthroline)(5-sulfonatosalicylato)[1,1,1-trifluoro-3-(2-thenoyl)acetonato]copper(II)
CID 168308906
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
Di-mu~2~-acetato-1:2kappa^3^O,O':O;2:3kappa^3^O:O,O'-tetrakis(mu~2~-2-hydroxybenzoato)-1:2kappa^4^O:O';2:3kappa^4^O:O'-bis(1,10-phenanthroline)-1kappa^2^N,N';3kappa^2^N,N'-trizinc(II)
CID 139073590
Bis(mu-2-hydroxybenozato)-kappa^3^O,O':O';kappa^3^O:O,O'-bis[(2-hydroxybenozato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')cadmium(II)]
CID 139075599
3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline
CID 139138668
Bis(3-carboxy-4-oxidobenzenesulfonate);bis(lead(2+));bis(2-pyridin-2-ylpyridine);4-pyridin-4-ylpyridine;dihydrate
CID 139138858
Tris(dysprosium(3+));pentakis(2-hydroxybenzoate);bis(2-oxidobenzoate);tris(1,10-phenanthroline)
CID 139157212
cis-Diaquabis(1,10-phenanthroline)manganese(II) 3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate
CID 168308825
Diaqua-kappa^2^O-tris(1,10-phenanthroline)-1kappa^2^N,N';2kappa^4^N,N'-mu-5-sulfonatoisophthalato-1:2kappa^4^O^1^,O^1'^:O^3^,O^3'^-dicopper(II) perchlorate trihydrate
CID 168308868
cis-diaquabis(1,10-phenanthroline)nickel(II) 5-sulfonatosalicylate tetrahydrate
CID 168308875
Aqua(2-hydroxy-5-sulfonatobenzoato-kappaO^1^)bis(2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene-kappa^2^N^7^,N^8^)zinc(II)
CID 168309749
Diaqua(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)bis(2,6-dihydroxybenzoato-kappaO^1^)bis(1,10-phenanthroline-kappa^2^N, N')lanthanum(III)-1,10-phenanthroline (1/1)
CID 168309954

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))?
The IUPAC name of tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)) (CID 139171580) is tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)).
What is the SMILES notation for tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))?
The canonical SMILES for tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)) is O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))?
The InChIKey is QIWBSEDXHBVFGV-UHFFFAOYSA-F. The full InChI is InChI=1S/4C12H8N2.4C7H6O6S.4O.4Ti/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;;;;;;;/h4*1-8H;4*1-3,8H,(H,9,10)(H,11,12,13);;;;;;;;/q;;;;;;;;4*-2;4*+4/p-8.
What are the key properties of tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))?
tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)) has a molecular weight of 1840.98 g/mol, XLogP of 8.10, 8 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+)) is sourced from PubChem (CID 139171580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).