tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate

C50H61BF4NO2P2Rh- — CID 11170575

IUPACtert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C34H37NO2P2.2C8H12.BF4.Rh/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h4-23,27,32H,24-26H2,1-3H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/b;2*2-1-,8-7-;;/t27-,32-;;;;/m0..../s1
InChIKeyAOSARKRFPIWBQB-NHCQDNNHSA-N
MW959.70 g/mol
LogP13.27
Rot. Bonds7

About tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate

tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate (PubChem CID 11170575) has the molecular formula C50H61BF4NO2P2Rh- and a molecular weight of 959.70 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
PubChem CID11170575
Molecular FormulaC50H61BF4NO2P2Rh-
Molecular Weight959.70 g/mol
Exact Mass959.33
IUPAC Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C34H37NO2P2.2C8H12.BF4.Rh/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h4-23,27,32H,24-26H2,1-3H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/b;2*2-1-,8-7-;;/t27-,32-;;;;/m0..../s1
InChIKeyAOSARKRFPIWBQB-NHCQDNNHSA-N
XLogP13.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.70
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

CID 11549830
CID 11549830
tert-butyl (2S,4S)-4-[cyclohexyl(phenyl)phosphanyl]-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 100927918
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 10898456
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 87447868
methyl (2S,4S)-4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 14646170
4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 87447114
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 87448366
tert-butyl 4-diphenylphosphanyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 70877080
tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 23176947
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate?
The IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate (CID 11170575) is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate.
What is the SMILES notation for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate?
The canonical SMILES for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh].
What is the InChIKey of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate?
The InChIKey is AOSARKRFPIWBQB-NHCQDNNHSA-N. The full InChI is InChI=1S/C34H37NO2P2.2C8H12.BF4.Rh/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h4-23,27,32H,24-26H2,1-3H3;2*1-2,7-8H,3-6H2;;/q;;;-1;/b;2*2-1-,8-7-;;/t27-,32-;;;;/m0..../s1.
What are the key properties of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate?
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate has a molecular weight of 959.70 g/mol, XLogP of 13.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate is sourced from PubChem (CID 11170575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).