(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium

C51H48N2O15P2S5+4 — CID 135299603

IUPAC(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium
SMILESCc1ccc([P+](CC[n+]2ccc(-c3cc[n+](CC[P+](c4ccc(S(=O)(=O)O)cc4)(c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc4)cc3)cc2)(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C51H44N2O15P2S5/c1-38-2-4-41(5-3-38)69(42-6-16-47(17-7-42)71(54,55)56,43-8-18-48(19-9-43)72(57,58)59)36-34-52-30-26-39(27-31-52)40-28-32-53(33-29-40)35-37-70(44-10-20-49(21-11-44)73(60,61)62,45-12-22-50(23-13-45)74(63,64)65)46-14-24-51(25-15-46)75(66,67)68/h2-33H,34-37H2,1H3,(H-4,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+4
InChIKeyKKNWEGIJWXUFTI-UHFFFAOYSA-R
MW1151.23 g/mol
LogP4.46
Rot. Bonds18

About (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium

(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium (PubChem CID 135299603) has the molecular formula C51H48N2O15P2S5+4 and a molecular weight of 1151.23 g/mol. Its IUPAC name is (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium.

Molecular Properties

Compound Name(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium
PubChem CID135299603
Molecular FormulaC51H48N2O15P2S5+4
Molecular Weight1151.23 g/mol
Exact Mass1150.11
IUPAC Name(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium
SMILESCc1ccc([P+](CC[n+]2ccc(-c3cc[n+](CC[P+](c4ccc(S(=O)(=O)O)cc4)(c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc4)cc3)cc2)(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C51H44N2O15P2S5/c1-38-2-4-41(5-3-38)69(42-6-16-47(17-7-42)71(54,55)56,43-8-18-48(19-9-43)72(57,58)59)36-34-52-30-26-39(27-31-52)40-28-32-53(33-29-40)35-37-70(44-10-20-49(21-11-44)73(60,61)62,45-12-22-50(23-13-45)74(63,64)65)46-14-24-51(25-15-46)75(66,67)68/h2-33H,34-37H2,1H3,(H-4,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+4
InChIKeyKKNWEGIJWXUFTI-UHFFFAOYSA-R
XLogP4.46
TPSA279.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001151.23
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium?
The IUPAC name of (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium (CID 135299603) is (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium.
What is the SMILES notation for (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium?
The canonical SMILES for (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium is Cc1ccc([P+](CC[n+]2ccc(-c3cc[n+](CC[P+](c4ccc(S(=O)(=O)O)cc4)(c4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc4)cc3)cc2)(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium?
The InChIKey is KKNWEGIJWXUFTI-UHFFFAOYSA-R. The full InChI is InChI=1S/C51H44N2O15P2S5/c1-38-2-4-41(5-3-38)69(42-6-16-47(17-7-42)71(54,55)56,43-8-18-48(19-9-43)72(57,58)59)36-34-52-30-26-39(27-31-52)40-28-32-53(33-29-40)35-37-70(44-10-20-49(21-11-44)73(60,61)62,45-12-22-50(23-13-45)74(63,64)65)46-14-24-51(25-15-46)75(66,67)68/h2-33H,34-37H2,1H3,(H-4,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+4.
What are the key properties of (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium?
(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium has a molecular weight of 1151.23 g/mol, XLogP of 4.46, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium is sourced from PubChem (CID 135299603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).