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

C54H70Br2P2 — CID 134888306

IUPAC[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=c2/c(C(Br)c3ccccc3)c(C(Br)c3ccccc3)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C54H70Br2P2/c1-49(2,3)35-29-37(51(7,8)9)45(38(30-35)52(10,11)12)57-47-41(43(55)33-25-21-19-22-26-33)42(44(56)34-27-23-20-24-28-34)48(47)58-46-39(53(13,14)15)31-36(50(4,5)6)32-40(46)54(16,17)18/h19-32,43-44H,1-18H3
InChIKeyKIVFMQHAFNZWEL-UHFFFAOYSA-N
MW940.91 g/mol
LogP16.92
Rot. Bonds6

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

[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 134888306) has the molecular formula C54H70Br2P2 and a molecular weight of 940.91 g/mol. Its IUPAC name is [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID134888306
Molecular FormulaC54H70Br2P2
Molecular Weight940.91 g/mol
Exact Mass938.33
IUPAC Name[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=c2/c(C(Br)c3ccccc3)c(C(Br)c3ccccc3)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C54H70Br2P2/c1-49(2,3)35-29-37(51(7,8)9)45(38(30-35)52(10,11)12)57-47-41(43(55)33-25-21-19-22-26-33)42(44(56)34-27-23-20-24-28-34)48(47)58-46-39(53(13,14)15)31-36(50(4,5)6)32-40(46)54(16,17)18/h19-32,43-44H,1-18H3
InChIKeyKIVFMQHAFNZWEL-UHFFFAOYSA-N
XLogP16.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.91
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2,4,6-tritert-butylphenyl)phosphanylidenephosphane
CID 13086218
[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
benzene;carbon monoxide;(2,4,6-tritert-butylphenyl)phosphanylideneosmium
CID 134984450
bromomethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 11003156
(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 11431063
lithium diphenyl-[(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]phosphane
CID 177462809
1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
CID 101326673
1-methyl-4-propan-2-ylbenzene;(2,4,6-tritert-butylphenyl)phosphanylideneosmium;triphenylphosphane
CID 134984697
fluoren-9-ylidenemethylidene-(2,4,6-tritert-butylphenyl)phosphane
CID 102303473
[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 11389161
(2,7-ditert-butylfluoren-9-ylidene)-(2,4,6-tritert-butylphenyl)phosphane
CID 15821264
1,2,3,5-tetratert-butylbenzene
CID 18679123

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane (CID 134888306) is [2,3-bis[bromo(phenyl)methyl]-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[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(/P=c2/c(C(Br)c3ccccc3)c(C(Br)c3ccccc3)/c2=P\c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is KIVFMQHAFNZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70Br2P2/c1-49(2,3)35-29-37(51(7,8)9)45(38(30-35)52(10,11)12)57-47-41(43(55)33-25-21-19-22-26-33)42(44(56)34-27-23-20-24-28-34)48(47)58-46-39(53(13,14)15)31-36(50(4,5)6)32-40(46)54(16,17)18/h19-32,43-44H,1-18H3.
What are the key properties of [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane?
[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 940.91 g/mol, XLogP of 16.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 134888306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).