sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride

C50H38ClNaO12P2RuS4 — CID 23666117

IUPACsodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride
SMILESO=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccc3ccccc3c2-c2c(P(c3cccc(S(=O)(=O)O)c3)c3cccc(S(=O)(=O)O)c3)ccc3ccccc23)c1.[Cl-].[Na+].[Ru].c1ccccc1
InChIInChI=1S/C44H32O12P2S4.C6H6.ClH.Na.Ru/c45-59(46,47)35-15-5-11-31(25-35)57(32-12-6-16-36(26-32)60(48,49)50)41-23-21-29-9-1-3-19-39(29)43(41)44-40-20-4-2-10-30(40)22-24-42(44)58(33-13-7-17-37(27-33)61(51,52)53)34-14-8-18-38(28-34)62(54,55)56;1-2-4-6-5-3-1;;;/h1-28H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);1-6H;1H;;/q;;;+1;/p-1
InChIKeyISOLTEKGIXAOTG-UHFFFAOYSA-M
MW1180.57 g/mol
LogP1.86
Rot. Bonds11

About sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride

sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride (PubChem CID 23666117) has the molecular formula C50H38ClNaO12P2RuS4 and a molecular weight of 1180.57 g/mol. Its IUPAC name is sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride.

Molecular Properties

Compound Namesodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride
PubChem CID23666117
Molecular FormulaC50H38ClNaO12P2RuS4
Molecular Weight1180.57 g/mol
Exact Mass1179.94
IUPAC Namesodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride
SMILESO=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccc3ccccc3c2-c2c(P(c3cccc(S(=O)(=O)O)c3)c3cccc(S(=O)(=O)O)c3)ccc3ccccc23)c1.[Cl-].[Na+].[Ru].c1ccccc1
InChIInChI=1S/C44H32O12P2S4.C6H6.ClH.Na.Ru/c45-59(46,47)35-15-5-11-31(25-35)57(32-12-6-16-36(26-32)60(48,49)50)41-23-21-29-9-1-3-19-39(29)43(41)44-40-20-4-2-10-30(40)22-24-42(44)58(33-13-7-17-37(27-33)61(51,52)53)34-14-8-18-38(28-34)62(54,55)56;1-2-4-6-5-3-1;;;/h1-28H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);1-6H;1H;;/q;;;+1;/p-1
InChIKeyISOLTEKGIXAOTG-UHFFFAOYSA-M
XLogP1.86
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001180.57
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane;ruthenium
CID 121233606
diethylazanide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(2+);chloride
CID 54759317
carbon monoxide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium
CID 139254479
diphenyl-[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 59732549
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
CID 87293012
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-methyl-phenylphosphane
CID 11981183
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175
[1-(3,4-dichloro-2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium
CID 87260193

Frequently Asked Questions

What is the IUPAC name of sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride?
The IUPAC name of sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride (CID 23666117) is sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride.
What is the SMILES notation for sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride?
The canonical SMILES for sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride is O=S(=O)(O)c1cccc(P(c2cccc(S(=O)(=O)O)c2)c2ccc3ccccc3c2-c2c(P(c3cccc(S(=O)(=O)O)c3)c3cccc(S(=O)(=O)O)c3)ccc3ccccc23)c1.[Cl-].[Na+].[Ru].c1ccccc1.
What is the InChIKey of sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride?
The InChIKey is ISOLTEKGIXAOTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32O12P2S4.C6H6.ClH.Na.Ru/c45-59(46,47)35-15-5-11-31(25-35)57(32-12-6-16-36(26-32)60(48,49)50)41-23-21-29-9-1-3-19-39(29)43(41)44-40-20-4-2-10-30(40)22-24-42(44)58(33-13-7-17-37(27-33)61(51,52)53)34-14-8-18-38(28-34)62(54,55)56;1-2-4-6-5-3-1;;;/h1-28H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);1-6H;1H;;/q;;;+1;/p-1.
What are the key properties of sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride?
sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride has a molecular weight of 1180.57 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride is sourced from PubChem (CID 23666117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).