bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate

C21H36BF4P2Rh- — CID 11060583

IUPACbicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate
SMILESC1=CC2C=CC1C2.C[P@@](CC[P@](C)C1CCCC1)C1CCCC1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C14H28P2.C7H8.BF4.Rh/c1-15(13-7-3-4-8-13)11-12-16(2)14-9-5-6-10-14;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h13-14H,3-12H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;/t15-,16-;;;/m0.../s1
InChIKeyNEJLNXXXUNZELC-XYTXGRHFSA-N
MW540.18 g/mol
LogP8.14
Rot. Bonds5

About bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate

bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate (PubChem CID 11060583) has the molecular formula C21H36BF4P2Rh- and a molecular weight of 540.18 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate
PubChem CID11060583
Molecular FormulaC21H36BF4P2Rh-
Molecular Weight540.18 g/mol
Exact Mass540.14
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate
SMILESC1=CC2C=CC1C2.C[P@@](CC[P@](C)C1CCCC1)C1CCCC1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C14H28P2.C7H8.BF4.Rh/c1-15(13-7-3-4-8-13)11-12-16(2)14-9-5-6-10-14;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h13-14H,3-12H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;/t15-,16-;;;/m0.../s1
InChIKeyNEJLNXXXUNZELC-XYTXGRHFSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.18
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate (CID 11060583) is bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate is C1=CC2C=CC1C2.C[P@@](CC[P@](C)C1CCCC1)C1CCCC1.F[B-](F)(F)F.[Rh].
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate?
The InChIKey is NEJLNXXXUNZELC-XYTXGRHFSA-N. The full InChI is InChI=1S/C14H28P2.C7H8.BF4.Rh/c1-15(13-7-3-4-8-13)11-12-16(2)14-9-5-6-10-14;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h13-14H,3-12H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;/t15-,16-;;;/m0.../s1.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate?
bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate has a molecular weight of 540.18 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;(S)-cyclopentyl-[2-[cyclopentyl(methyl)phosphanyl]ethyl]-methylphosphane;rhodium;tetrafluoroborate is sourced from PubChem (CID 11060583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).