CID 53492479

C38H40F6O2P3Rh+2 — CID 53492479

IUPAC—
SMILESCC1(C)O[C@@H](CP(c2ccccc2)c2ccccc2)[C@H](CP(c2ccccc2)c2ccccc2)O1.F[P-](F)(F)(F)(F)F.[CH]1[CH]C2[CH][CH]C1C2.[Rh+3]
InChIInChI=1S/C31H32O2P2.C7H8.F6P.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h3-22,29-30H,23-24H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;+3/t29-,30-;;;/m0.../s1
InChIKeyKCENLBZBRVWICR-BPTUYQQTSA-N
MW838.55 g/mol
LogP10.61
Rot. Bonds8

About CID 53492479

CID 53492479 (PubChem CID 53492479) has the molecular formula C38H40F6O2P3Rh+2 and a molecular weight of 838.55 g/mol.

Molecular Properties

Compound NameCID 53492479
PubChem CID53492479
Molecular FormulaC38H40F6O2P3Rh+2
Molecular Weight838.55 g/mol
Exact Mass838.12
IUPAC Name—
SMILESCC1(C)O[C@@H](CP(c2ccccc2)c2ccccc2)[C@H](CP(c2ccccc2)c2ccccc2)O1.F[P-](F)(F)(F)(F)F.[CH]1[CH]C2[CH][CH]C1C2.[Rh+3]
InChIInChI=1S/C31H32O2P2.C7H8.F6P.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h3-22,29-30H,23-24H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;+3/t29-,30-;;;/m0.../s1
InChIKeyKCENLBZBRVWICR-BPTUYQQTSA-N
XLogP10.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.55
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118920803
[(2R,3R)-3-(diphenylphosphanylmethyl)-1,4-dioxaspiro[4.6]undecan-2-yl]methyl-diphenylphosphane
CID 170897994
[3-(diphenylphosphanylmethyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methyl-diphenylphosphane
CID 18519085
[(2R,3R,5R,6R)-3-(diphenylphosphanylmethyl)-5,6-diethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methyl-diphenylphosphane
CID 10507797
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CID 142063841
N-[[(4S,5R)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxy-N-methylaniline
CID 15443434
[(4R,5R)-4,5-bis(diphenylphosphanylmethyl)-2-phenyl-1,3-dioxolan-2-yl]methanol
CID 11103808
(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
CID 121234192
[(4R)-5-[bis(4-methoxy-3,5-dimethylphenyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 71293340
bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate
CID 18635046

Frequently Asked Questions

What is the IUPAC name of CID 53492479?
The IUPAC name of CID 53492479 (CID 53492479) is not available.
What is the SMILES notation for CID 53492479?
The canonical SMILES for CID 53492479 is CC1(C)O[C@@H](CP(c2ccccc2)c2ccccc2)[C@H](CP(c2ccccc2)c2ccccc2)O1.F[P-](F)(F)(F)(F)F.[CH]1[CH]C2[CH][CH]C1C2.[Rh+3].
What is the InChIKey of CID 53492479?
The InChIKey is KCENLBZBRVWICR-BPTUYQQTSA-N. The full InChI is InChI=1S/C31H32O2P2.C7H8.F6P.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h3-22,29-30H,23-24H2,1-2H3;1-4,6-7H,5H2;;/q;;-1;+3/t29-,30-;;;/m0.../s1.
What are the key properties of CID 53492479?
CID 53492479 has a molecular weight of 838.55 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53492479 is sourced from PubChem (CID 53492479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).