benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide

C46H63BO2P2RuS — CID 139159535

IUPACbenzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide
SMILESCC(C)P(OCCSCCOP(C(C)C)C(C)C)C(C)C.[H-].[Ru+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C24H20B.C16H36O2P2S.C6H6.Ru.H/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)19(14(3)4)17-9-11-21-12-10-18-20(15(5)6)16(7)8;1-2-4-6-5-3-1;;/h1-20H;13-16H,9-12H2,1-8H3;1-6H;;/q-1;;;+2;-1
InChIKeyIIWSNBBXNMWARQ-UHFFFAOYSA-N
MW853.91 g/mol
LogP11.04
Rot. Bonds16

About benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide

benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide (PubChem CID 139159535) has the molecular formula C46H63BO2P2RuS and a molecular weight of 853.91 g/mol. Its IUPAC name is benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide.

Molecular Properties

Compound Namebenzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide
PubChem CID139159535
Molecular FormulaC46H63BO2P2RuS
Molecular Weight853.91 g/mol
Exact Mass854.32
IUPAC Namebenzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide
SMILESCC(C)P(OCCSCCOP(C(C)C)C(C)C)C(C)C.[H-].[Ru+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C24H20B.C16H36O2P2S.C6H6.Ru.H/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)19(14(3)4)17-9-11-21-12-10-18-20(15(5)6)16(7)8;1-2-4-6-5-3-1;;/h1-20H;13-16H,9-12H2,1-8H3;1-6H;;/q-1;;;+2;-1
InChIKeyIIWSNBBXNMWARQ-UHFFFAOYSA-N
XLogP11.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.91
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide?
The IUPAC name of benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide (CID 139159535) is benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide.
What is the SMILES notation for benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide?
The canonical SMILES for benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide is CC(C)P(OCCSCCOP(C(C)C)C(C)C)C(C)C.[H-].[Ru+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccccc1.
What is the InChIKey of benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide?
The InChIKey is IIWSNBBXNMWARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C16H36O2P2S.C6H6.Ru.H/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13(2)19(14(3)4)17-9-11-21-12-10-18-20(15(5)6)16(7)8;1-2-4-6-5-3-1;;/h1-20H;13-16H,9-12H2,1-8H3;1-6H;;/q-1;;;+2;-1.
What are the key properties of benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide?
benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide has a molecular weight of 853.91 g/mol, XLogP of 11.04, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[2-di(propan-2-yl)phosphanyloxyethylsulfanyl]ethoxy-di(propan-2-yl)phosphane;hydride;ruthenium(2+);tetraphenylboranuide is sourced from PubChem (CID 139159535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).