tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane

C36H51PS — CID 122379311

IUPACtris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)c1ccc(CCP(=S)(CCc2ccc(C(C)(C)C)cc2)CCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H51PS/c1-34(2,3)31-16-10-28(11-17-31)22-25-37(38,26-23-29-12-18-32(19-13-29)35(4,5)6)27-24-30-14-20-33(21-15-30)36(7,8)9/h10-21H,22-27H2,1-9H3
InChIKeyRNVNNSSAFFQISK-UHFFFAOYSA-N
MW546.85 g/mol
LogP10.09
Rot. Bonds9

About tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane

tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane (PubChem CID 122379311) has the molecular formula C36H51PS and a molecular weight of 546.85 g/mol. Its IUPAC name is tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
PubChem CID122379311
Molecular FormulaC36H51PS
Molecular Weight546.85 g/mol
Exact Mass546.34
IUPAC Nametris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)c1ccc(CCP(=S)(CCc2ccc(C(C)(C)C)cc2)CCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H51PS/c1-34(2,3)31-16-10-28(11-17-31)22-25-37(38,26-23-29-12-18-32(19-13-29)35(4,5)6)27-24-30-14-20-33(21-15-30)36(7,8)9/h10-21H,22-27H2,1-9H3
InChIKeyRNVNNSSAFFQISK-UHFFFAOYSA-N
XLogP10.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
1-tert-butyl-4-(2-methoxyethyl)benzene
CID 67201808
3-(4-tert-butylphenyl)propanal
CID 87303470
1-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
1-tert-butyl-4-undecylbenzene
CID 162402478
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
CID 162716642
4-(4-tert-butylphenyl)butanethioamide
CID 83928746
CID 162424412
CID 162424412
2-(4-tert-butylphenyl)ethyl-trimethoxysilane
CID 139668437

Frequently Asked Questions

What is the IUPAC name of tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane (CID 122379311) is tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane is CC(C)(C)c1ccc(CCP(=S)(CCc2ccc(C(C)(C)C)cc2)CCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane?
The InChIKey is RNVNNSSAFFQISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51PS/c1-34(2,3)31-16-10-28(11-17-31)22-25-37(38,26-23-29-12-18-32(19-13-29)35(4,5)6)27-24-30-14-20-33(21-15-30)36(7,8)9/h10-21H,22-27H2,1-9H3.
What are the key properties of tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane?
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane has a molecular weight of 546.85 g/mol, XLogP of 10.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 122379311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).