[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane

C54H72O2P2 — CID 11389161

IUPAC[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C54H72O2P2/c1-49(2,3)35-29-39(51(7,8)9)45(40(30-35)52(10,11)12)57-47-43(33-21-25-37(55-19)26-22-33)44(34-23-27-38(56-20)28-24-34)48(47)58-46-41(53(13,14)15)31-36(50(4,5)6)32-42(46)54(16,17)18/h21-32H,1-20H3
InChIKeyVKFACBNRZQZMDQ-UHFFFAOYSA-N
MW815.12 g/mol
LogP15.31
Rot. Bonds6

About [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane

[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 11389161) has the molecular formula C54H72O2P2 and a molecular weight of 815.12 g/mol. Its IUPAC name is [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID11389161
Molecular FormulaC54H72O2P2
Molecular Weight815.12 g/mol
Exact Mass814.50
IUPAC Name[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C54H72O2P2/c1-49(2,3)35-29-39(51(7,8)9)45(40(30-35)52(10,11)12)57-47-43(33-21-25-37(55-19)26-22-33)44(34-23-27-38(56-20)28-24-34)48(47)58-46-41(53(13,14)15)31-36(50(4,5)6)32-42(46)54(16,17)18/h21-32H,1-20H3
InChIKeyVKFACBNRZQZMDQ-UHFFFAOYSA-N
XLogP15.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.12
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087227
(2,4,6-tritert-butylphenyl)-[[4-[(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]phenyl]methylidene]phosphane
CID 15803042
2-tert-butyl-4-(4-methoxyphenyl)phenol
CID 135087141
2-(bromomethyl)-1-[2-(bromomethyl)-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)phenyl]-5-tert-butyl-4-methoxy-3-(4-methoxyphenyl)benzene
CID 101253493
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
1-tert-butyl-2-(4-methoxyphenyl)benzene
CID 58663059
2-tert-butyl-1-(4-methoxyphenyl)pyrene
CID 175568076
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
[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
butyl-[(4-methoxyphenyl)-(2,4,6-tritert-butylphenyl)phosphanylidenemethoxy]-(2,4,6-tritert-butylphenyl)phosphane
CID 102531963
5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole
CID 161368656
2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
CID 59002256

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 11389161) is [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is COc1ccc(-c2c(-c3ccc(OC)cc3)c(=P\c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is VKFACBNRZQZMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72O2P2/c1-49(2,3)35-29-39(51(7,8)9)45(40(30-35)52(10,11)12)57-47-43(33-21-25-37(55-19)26-22-33)44(34-23-27-38(56-20)28-24-34)48(47)58-46-41(53(13,14)15)31-36(50(4,5)6)32-42(46)54(16,17)18/h21-32H,1-20H3.
What are the key properties of [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 815.12 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 11389161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).