[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane

C88H138P4 — CID 100918214

IUPAC[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C2C(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)\[C@H](C(C)(C)C)[C@H]\2[C@@H]2C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)[C@@H]2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C88H138P4/c1-75(2,3)51-43-55(79(13,14)15)67(56(44-51)80(16,17)18)89-71-63(65(87(37,38)39)73(71)91-69-59(83(25,26)27)47-53(77(7,8)9)48-60(69)84(28,29)30)64-66(88(40,41)42)74(92-70-61(85(31,32)33)49-54(78(10,11)12)50-62(70)86(34,35)36)72(64)90-68-57(81(19,20)21)45-52(76(4,5)6)46-58(68)82(22,23)24/h43-50,63-66H,1-42H3/t63-,64+,65-,66-/m1/s1
InChIKeyIAGAIUQDWXOSLW-PHCWPWJFSA-N
MW1319.97 g/mol
LogP24.92
Rot. Bonds5

About [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane

[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 100918214) has the molecular formula C88H138P4 and a molecular weight of 1319.97 g/mol. Its IUPAC name is [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID100918214
Molecular FormulaC88H138P4
Molecular Weight1319.97 g/mol
Exact Mass1318.97
IUPAC Name[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C2C(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)\[C@H](C(C)(C)C)[C@H]\2[C@@H]2C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)[C@@H]2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C88H138P4/c1-75(2,3)51-43-55(79(13,14)15)67(56(44-51)80(16,17)18)89-71-63(65(87(37,38)39)73(71)91-69-59(83(25,26)27)47-53(77(7,8)9)48-60(69)84(28,29)30)64-66(88(40,41)42)74(92-70-61(85(31,32)33)49-54(78(10,11)12)50-62(70)86(34,35)36)72(64)90-68-57(81(19,20)21)45-52(76(4,5)6)46-58(68)82(22,23)24/h43-50,63-66H,1-42H3/t63-,64+,65-,66-/m1/s1
InChIKeyIAGAIUQDWXOSLW-PHCWPWJFSA-N
XLogP24.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.97
LogP ≤ 524.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane with MolForge

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Related Compounds

bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
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CID 11389161
(2,7-ditert-butylfluoren-9-ylidene)-(2,4,6-tritert-butylphenyl)phosphane
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(2,4,6-tritert-butylphenyl)-(trimethylsilylmethylidene)phosphane
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CID 101184918
(2,4,6-tritert-butylphenyl)-[[4-[(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]phenyl]methylidene]phosphane
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benzene;carbon monoxide;(2,4,6-tritert-butylphenyl)phosphanylideneosmium
CID 134984450
1,2,3,5-tetratert-butylbenzene
CID 18679123
2,4,6-tritert-butyl-N-(2,4,6-tritert-butylphenyl)-N-(2,4,6-tritert-butylphenyl)phosphanylidenephosphanylaniline
CID 134886122
phenyl-(2,4,6-tritert-butylphenyl)phosphanylidenephosphane
CID 13086218
[2,3-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 102215591
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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 100918214) is [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(/P=C2C(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)\[C@H](C(C)(C)C)[C@H]\2[C@@H]2C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/C(=P/c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)[C@@H]2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is IAGAIUQDWXOSLW-PHCWPWJFSA-N. The full InChI is InChI=1S/C88H138P4/c1-75(2,3)51-43-55(79(13,14)15)67(56(44-51)80(16,17)18)89-71-63(65(87(37,38)39)73(71)91-69-59(83(25,26)27)47-53(77(7,8)9)48-60(69)84(28,29)30)64-66(88(40,41)42)74(92-70-61(85(31,32)33)49-54(78(10,11)12)50-62(70)86(34,35)36)72(64)90-68-57(81(19,20)21)45-52(76(4,5)6)46-58(68)82(22,23)24/h43-50,63-66H,1-42H3/t63-,64+,65-,66-/m1/s1.
What are the key properties of [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 1319.97 g/mol, XLogP of 24.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-tert-butyl-3-[(1S,2S)-2-tert-butyl-3,4-bis[(2,4,6-tritert-butylphenyl)phosphanylidene]cyclobutyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobutylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 100918214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).