[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane

C48H64P2S2 — CID 23421786

IUPAC[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(P=C=C(C(=C=Pc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c2cccs2)c2cccs2)c(C(C)(C)C)c1
InChIInChI=1S/C48H64P2S2/c1-43(2,3)31-25-35(45(7,8)9)41(36(26-31)46(10,11)12)49-29-33(39-21-19-23-51-39)34(40-22-20-24-52-40)30-50-42-37(47(13,14)15)27-32(44(4,5)6)28-38(42)48(16,17)18/h19-28H,1-18H3
InChIKeyIKQUCRWZNYCQJA-UHFFFAOYSA-N
MW767.12 g/mol
LogP14.41
Rot. Bonds5

About [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane

[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 23421786) has the molecular formula C48H64P2S2 and a molecular weight of 767.12 g/mol. Its IUPAC name is [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID23421786
Molecular FormulaC48H64P2S2
Molecular Weight767.12 g/mol
Exact Mass766.39
IUPAC Name[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(P=C=C(C(=C=Pc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c2cccs2)c2cccs2)c(C(C)(C)C)c1
InChIInChI=1S/C48H64P2S2/c1-43(2,3)31-25-35(45(7,8)9)41(36(26-31)46(10,11)12)49-29-33(39-21-19-23-51-39)34(40-22-20-24-52-40)30-50-42-37(47(13,14)15)27-32(44(4,5)6)28-38(42)48(16,17)18/h19-28H,1-18H3
InChIKeyIKQUCRWZNYCQJA-UHFFFAOYSA-N
XLogP14.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.12
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
1,2,3,5-tetratert-butylbenzene
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N-(2-methylbut-3-yn-2-yl)thiophene-2-carboxamide
CID 14552694
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
1-phenylpenta-1,4-diyn-3-ylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 54771244
[2,3-bis(5-phenylthiophen-2-yl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 102254650
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
2-tert-butyl-N-(1-thiophen-2-ylethyl)aniline
CID 43682936
(1-chloro-2-hydroxypropylidene)-(thiophene-2-carbonyl)sulfanium
CID 172685073
(2S)-2-(methylamino)-1-thiophen-2-ylpropan-1-one
CID 93492517

Frequently Asked Questions

What is the IUPAC name of [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 23421786) is [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(P=C=C(C(=C=Pc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c2cccs2)c2cccs2)c(C(C)(C)C)c1.
What is the InChIKey of [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is IKQUCRWZNYCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64P2S2/c1-43(2,3)31-25-35(45(7,8)9)41(36(26-31)46(10,11)12)49-29-33(39-21-19-23-51-39)34(40-22-20-24-52-40)30-50-42-37(47(13,14)15)27-32(44(4,5)6)28-38(42)48(16,17)18/h19-28H,1-18H3.
What are the key properties of [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 767.12 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dithiophen-2-yl-4-(2,4,6-tritert-butylphenyl)phosphanylidenebuta-1,3-dienylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 23421786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).