CID 11549830

C50H61BF4NO2P2Rh2- — CID 11549830

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh].[Rh]
InChIInChI=1S/C34H37NO2P2.2C8H12.BF4.2Rh/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;;/t27-,32-;;;;;/m0...../s1
InChIKeyYFTSPFSAMBYTFM-WEVCGZCZSA-N
MW1062.61 g/mol
LogP12.68
Rot. Bonds7

About CID 11549830

CID 11549830 (PubChem CID 11549830) has the molecular formula C50H61BF4NO2P2Rh2- and a molecular weight of 1062.61 g/mol.

Molecular Properties

Compound NameCID 11549830
PubChem CID11549830
Molecular FormulaC50H61BF4NO2P2Rh2-
Molecular Weight1062.61 g/mol
Exact Mass1062.23
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh].[Rh]
InChIInChI=1S/C34H37NO2P2.2C8H12.BF4.2Rh/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;;/t27-,32-;;;;;/m0...../s1
InChIKeyYFTSPFSAMBYTFM-WEVCGZCZSA-N
XLogP12.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.61
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;bis((1Z,5Z)-cycloocta-1,5-diene);rhodium;tetrafluoroborate
CID 11170575
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 CID 11549830?
The IUPAC name of CID 11549830 (CID 11549830) is not available.
What is the SMILES notation for CID 11549830?
The canonical SMILES for CID 11549830 is CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[CH]1[CH]CC[CH][CH]CC1.[Rh].[Rh].
What is the InChIKey of CID 11549830?
The InChIKey is YFTSPFSAMBYTFM-WEVCGZCZSA-N. The full InChI is InChI=1S/C34H37NO2P2.2C8H12.BF4.2Rh/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;;/t27-,32-;;;;;/m0...../s1.
What are the key properties of CID 11549830?
CID 11549830 has a molecular weight of 1062.61 g/mol, XLogP of 12.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11549830 is sourced from PubChem (CID 11549830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).