(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide

C42H46NO2PS — CID 155293916

IUPAC(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1
InChIInChI=1S/C42H46NO2PS/c1-40(2,3)30-27-25-29(26-28-30)37(43-47(44)41(4,5)6)33-21-15-22-34-38(33)45-39-35(42(34,7)8)23-16-24-36(39)46(31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-28,37,43H,1-8H3/t37-,47-/m1/s1
InChIKeyVJTIVTACNRPUBZ-IPQOFHBNSA-N
MW659.88 g/mol
LogP9.32
Rot. Bonds7

About (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 155293916) has the molecular formula C42H46NO2PS and a molecular weight of 659.88 g/mol. Its IUPAC name is (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID155293916
Molecular FormulaC42H46NO2PS
Molecular Weight659.88 g/mol
Exact Mass659.30
IUPAC Name(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1
InChIInChI=1S/C42H46NO2PS/c1-40(2,3)30-27-25-29(26-28-30)37(43-47(44)41(4,5)6)33-21-15-22-34-38(33)45-39-35(42(34,7)8)23-16-24-36(39)46(31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-28,37,43H,1-8H3/t37-,47-/m1/s1
InChIKeyVJTIVTACNRPUBZ-IPQOFHBNSA-N
XLogP9.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 172640818
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
N-[(S)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-(4-methoxyphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 162393922
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
(R)-N-[(S)-(2-diphenylphosphanylphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 156620841
[9,9-dimethyl-5-[(2-methylphenyl)-phenylphosphanyl]xanthen-4-yl]-(2-methylphenyl)-phenylphosphane
CID 168812261
N-[(1R)-2-diphenylphosphanyl-1-(2-diphenylphosphanylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 154728529
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
(9,9-dimethyl-5-phenylphosphanylxanthen-4-yl)-diphenylphosphane
CID 145025633
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
CID 161019366
(2-methoxyphenyl)-[5-[(2-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 154724363

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide (CID 155293916) is (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)c1ccc([C@@H](N[S@](=O)C(C)(C)C)c2cccc3c2Oc2c(P(c4ccccc4)c4ccccc4)cccc2C3(C)C)cc1.
What is the InChIKey of (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VJTIVTACNRPUBZ-IPQOFHBNSA-N. The full InChI is InChI=1S/C42H46NO2PS/c1-40(2,3)30-27-25-29(26-28-30)37(43-47(44)41(4,5)6)33-21-15-22-34-38(33)45-39-35(42(34,7)8)23-16-24-36(39)46(31-17-11-9-12-18-31)32-19-13-10-14-20-32/h9-28,37,43H,1-8H3/t37-,47-/m1/s1.
What are the key properties of (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 659.88 g/mol, XLogP of 9.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155293916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).