[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride

C58H56Cl2P2Ru+2 — CID 137319832

IUPAC[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
SMILESCc1ccc(C(C)C)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc3ccccc3c2-c2c([PH+](c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.Cl[Ru+].[Cl-]
InChIInChI=1S/C48H40P2.C10H14.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2
InChIKeyBHIUOOHVIWKUTN-UHFFFAOYSA-N
MW987.01 g/mol
LogP10.68
Rot. Bonds8

About [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride

[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride (PubChem CID 137319832) has the molecular formula C58H56Cl2P2Ru+2 and a molecular weight of 987.01 g/mol. Its IUPAC name is [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride.

Molecular Properties

Compound Name[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
PubChem CID137319832
Molecular FormulaC58H56Cl2P2Ru+2
Molecular Weight987.01 g/mol
Exact Mass986.23
IUPAC Name[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
SMILESCc1ccc(C(C)C)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc3ccccc3c2-c2c([PH+](c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.Cl[Ru+].[Cl-]
InChIInChI=1S/C48H40P2.C10H14.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2
InChIKeyBHIUOOHVIWKUTN-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.01
LogP ≤ 510.68
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 [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride?
The IUPAC name of [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride (CID 137319832) is [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride.
What is the SMILES notation for [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride?
The canonical SMILES for [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride is Cc1ccc(C(C)C)cc1.Cc1ccc([PH+](c2ccc(C)cc2)c2ccc3ccccc3c2-c2c([PH+](c3ccc(C)cc3)c3ccc(C)cc3)ccc3ccccc23)cc1.Cl[Ru+].[Cl-].
What is the InChIKey of [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride?
The InChIKey is BHIUOOHVIWKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40P2.C10H14.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-8(2)10-6-4-9(3)5-7-10;;;/h5-32H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2.
What are the key properties of [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride?
[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride has a molecular weight of 987.01 g/mol, XLogP of 10.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride is sourced from PubChem (CID 137319832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).