bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile

C10H27NP12 — CID 91473726

IUPACbis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile
SMILESCC.Cc1ccccc1C#N.PP(P)P(P)P(P(P)P)P(P)P
InChIInChI=1S/C8H7N.C2H6.H14P12/c1-7-4-2-3-5-8(7)6-9;1-2;1-8(2)11(7)12(9(3)4)10(5)6/h2-5H,1H3;1-2H3;1-7H2
InChIKeyNKSDYCXVXKPSGM-UHFFFAOYSA-N
MW533.02 g/mol
LogP9.48
Rot. Bonds4

About bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile

bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile (PubChem CID 91473726) has the molecular formula C10H27NP12 and a molecular weight of 533.02 g/mol. Its IUPAC name is bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile.

Molecular Properties

Compound Namebis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile
PubChem CID91473726
Molecular FormulaC10H27NP12
Molecular Weight533.02 g/mol
Exact Mass532.90
IUPAC Namebis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile
SMILESCC.Cc1ccccc1C#N.PP(P)P(P)P(P(P)P)P(P)P
InChIInChI=1S/C8H7N.C2H6.H14P12/c1-7-4-2-3-5-8(7)6-9;1-2;1-8(2)11(7)12(9(3)4)10(5)6/h2-5H,1H3;1-2H3;1-7H2
InChIKeyNKSDYCXVXKPSGM-UHFFFAOYSA-N
XLogP9.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzonitrile
CID 162098401
azane;2-methylbenzonitrile
CID 158673628
methanamine;2-methylbenzonitrile
CID 144641248
1,2-diisocyanobenzene;2-methylbenzonitrile;propane
CID 159852662
ethane;1-ethynyl-2-methylbenzene
CID 142087520
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
2-ethynyl-3-methylbenzonitrile
CID 173092424
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147

Frequently Asked Questions

What is the IUPAC name of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile?
The IUPAC name of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile (CID 91473726) is bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile.
What is the SMILES notation for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile?
The canonical SMILES for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile is CC.Cc1ccccc1C#N.PP(P)P(P)P(P(P)P)P(P)P.
What is the InChIKey of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile?
The InChIKey is NKSDYCXVXKPSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C2H6.H14P12/c1-7-4-2-3-5-8(7)6-9;1-2;1-8(2)11(7)12(9(3)4)10(5)6/h2-5H,1H3;1-2H3;1-7H2.
What are the key properties of bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile?
bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile has a molecular weight of 533.02 g/mol, XLogP of 9.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(phosphanyl)phosphanyl]-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphane;ethane;2-methylbenzonitrile is sourced from PubChem (CID 91473726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).