tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium

C35H42NOPS — CID 175057623

IUPACtert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium
SMILESCC1=C(c2ccccc2)[P@]2C[C@]1(C)C(c1ccccc1)=C2[C@@H](N[S+]([O-])C(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H42NOPS/c1-24-31(27-17-13-10-14-18-27)38-23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-39(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,30,36H,23H2,1-8H3/t30-,35-,38-,39?/m0/s1
InChIKeyQVRVFPQBZXAARP-WDYDYKDFSA-N
MW555.77 g/mol
LogP9.43
Rot. Bonds6

About tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium

tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium (PubChem CID 175057623) has the molecular formula C35H42NOPS and a molecular weight of 555.77 g/mol. Its IUPAC name is tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium
PubChem CID175057623
Molecular FormulaC35H42NOPS
Molecular Weight555.77 g/mol
Exact Mass555.27
IUPAC Nametert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium
SMILESCC1=C(c2ccccc2)[P@]2C[C@]1(C)C(c1ccccc1)=C2[C@@H](N[S+]([O-])C(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H42NOPS/c1-24-31(27-17-13-10-14-18-27)38-23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-39(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,30,36H,23H2,1-8H3/t30-,35-,38-,39?/m0/s1
InChIKeyQVRVFPQBZXAARP-WDYDYKDFSA-N
XLogP9.43
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium (CID 175057623) is tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium is CC1=C(c2ccccc2)[P@]2C[C@]1(C)C(c1ccccc1)=C2[C@@H](N[S+]([O-])C(C)(C)C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium?
The InChIKey is QVRVFPQBZXAARP-WDYDYKDFSA-N. The full InChI is InChI=1S/C35H42NOPS/c1-24-31(27-17-13-10-14-18-27)38-23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-39(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,30,36H,23H2,1-8H3/t30-,35-,38-,39?/m0/s1.
What are the key properties of tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium has a molecular weight of 555.77 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 175057623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).