tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride

C60H62Cl2P2 — CID 57341466

IUPACtris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride
SMILESCc1ccc([P+](CCc2ccc(CCc3ccc(CC[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C60H62P2.2ClH/c1-45-7-29-55(30-8-45)61(56-31-9-46(2)10-32-56,57-33-11-47(3)12-34-57)43-41-53-25-21-51(22-26-53)19-20-52-23-27-54(28-24-52)42-44-62(58-35-13-48(4)14-36-58,59-37-15-49(5)16-38-59)60-39-17-50(6)18-40-60;;/h7-18,21-40H,19-20,41-44H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyUFYBNQOOGPFCAC-UHFFFAOYSA-L
MW916.01 g/mol
LogP6.40
Rot. Bonds15

About tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride

tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride (PubChem CID 57341466) has the molecular formula C60H62Cl2P2 and a molecular weight of 916.01 g/mol. Its IUPAC name is tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride.

Molecular Properties

Compound Nametris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride
PubChem CID57341466
Molecular FormulaC60H62Cl2P2
Molecular Weight916.01 g/mol
Exact Mass914.37
IUPAC Nametris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride
SMILESCc1ccc([P+](CCc2ccc(CCc3ccc(CC[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C60H62P2.2ClH/c1-45-7-29-55(30-8-45)61(56-31-9-46(2)10-32-56,57-33-11-47(3)12-34-57)43-41-53-25-21-51(22-26-53)19-20-52-23-27-54(28-24-52)42-44-62(58-35-13-48(4)14-36-58,59-37-15-49(5)16-38-59)60-39-17-50(6)18-40-60;;/h7-18,21-40H,19-20,41-44H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyUFYBNQOOGPFCAC-UHFFFAOYSA-L
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.01
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride?
The IUPAC name of tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride (CID 57341466) is tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride.
What is the SMILES notation for tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride?
The canonical SMILES for tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride is Cc1ccc([P+](CCc2ccc(CCc3ccc(CC[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride?
The InChIKey is UFYBNQOOGPFCAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H62P2.2ClH/c1-45-7-29-55(30-8-45)61(56-31-9-46(2)10-32-56,57-33-11-47(3)12-34-57)43-41-53-25-21-51(22-26-53)19-20-52-23-27-54(28-24-52)42-44-62(58-35-13-48(4)14-36-58,59-37-15-49(5)16-38-59)60-39-17-50(6)18-40-60;;/h7-18,21-40H,19-20,41-44H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride?
tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride has a molecular weight of 916.01 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[2-[4-[2-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]ethyl]phenyl]ethyl]phosphanium dichloride is sourced from PubChem (CID 57341466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).