[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane

C26H36BrPS — CID 134871332

IUPAC[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCc1ccc(S/C(Br)=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H36BrPS/c1-17-11-13-19(14-12-17)29-23(27)28-22-20(25(5,6)7)15-18(24(2,3)4)16-21(22)26(8,9)10/h11-16H,1-10H3
InChIKeyTXZDZNLCRBLTIO-UHFFFAOYSA-N
MW491.52 g/mol
LogP8.73
Rot. Bonds3

About [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane

[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 134871332) has the molecular formula C26H36BrPS and a molecular weight of 491.52 g/mol. Its IUPAC name is [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID134871332
Molecular FormulaC26H36BrPS
Molecular Weight491.52 g/mol
Exact Mass490.15
IUPAC Name[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCc1ccc(S/C(Br)=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H36BrPS/c1-17-11-13-19(14-12-17)29-23(27)28-22-20(25(5,6)7)15-18(24(2,3)4)16-21(22)26(8,9)10/h11-16H,1-10H3
InChIKeyTXZDZNLCRBLTIO-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 58.73
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

(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
(2,4,6-tritert-butylphenyl)-[1-(2,4,6-tritert-butylphenyl)phosphanylethylidene]phosphane
CID 16689735
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 54771244
1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
CID 134920180
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
1-tert-butyl-4-methylbenzene
CID 163486601
[1-phenyl-5-[4-[5-phenyl-5-(2,4,6-tritert-butylphenyl)phosphanylidenepenta-1,3-diynyl]phenyl]penta-2,4-diynylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 102172132
(2,4,6-tritert-butylphenyl)-[[4-[(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]phenyl]methylidene]phosphane
CID 15803042
1-methyl-4-propan-2-ylbenzene;(2,4,6-tritert-butylphenyl)phosphanylideneosmium;triphenylphosphane
CID 134984697
bis(2,4,6-trimethylphenyl)silylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 13172407

Frequently Asked Questions

What is the IUPAC name of [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 134871332) is [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane is Cc1ccc(S/C(Br)=P/c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is TXZDZNLCRBLTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrPS/c1-17-11-13-19(14-12-17)29-23(27)28-22-20(25(5,6)7)15-18(24(2,3)4)16-21(22)26(8,9)10/h11-16H,1-10H3.
What are the key properties of [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 491.52 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(4-methylphenyl)sulfanylmethylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 134871332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).