[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane

C49H54O2P2 — CID 101421651

IUPAC[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane
SMILESCOc1c(Cc2cc(C(C)(C)C)cc(CP(c3ccccc3)c3ccccc3)c2OC)cc(C(C)(C)C)cc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H54O2P2/c1-48(2,3)40-30-36(46(50-7)38(32-40)34-52(42-21-13-9-14-22-42)43-23-15-10-16-24-43)29-37-31-41(49(4,5)6)33-39(47(37)51-8)35-53(44-25-17-11-18-26-44)45-27-19-12-20-28-45/h9-28,30-33H,29,34-35H2,1-8H3
InChIKeyAVPFTVRBPRICKL-UHFFFAOYSA-N
MW736.92 g/mol
LogP11.16
Rot. Bonds12

About [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane

[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane (PubChem CID 101421651) has the molecular formula C49H54O2P2 and a molecular weight of 736.92 g/mol. Its IUPAC name is [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane
PubChem CID101421651
Molecular FormulaC49H54O2P2
Molecular Weight736.92 g/mol
Exact Mass736.36
IUPAC Name[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane
SMILESCOc1c(Cc2cc(C(C)(C)C)cc(CP(c3ccccc3)c3ccccc3)c2OC)cc(C(C)(C)C)cc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H54O2P2/c1-48(2,3)40-30-36(46(50-7)38(32-40)34-52(42-21-13-9-14-22-42)43-23-15-10-16-24-43)29-37-31-41(49(4,5)6)33-39(47(37)51-8)35-53(44-25-17-11-18-26-44)45-27-19-12-20-28-45/h9-28,30-33H,29,34-35H2,1-8H3
InChIKeyAVPFTVRBPRICKL-UHFFFAOYSA-N
XLogP11.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 511.16
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

[2-[2,6-bis(diphenylphosphanylmethyl)-4-ethylphenyl]-3-(diphenylphosphanylmethyl)-5-ethylphenyl]methyl-diphenylphosphane;[2-[2,6-bis(diphenylphosphanylmethyl)-4-methylphenyl]-3-(diphenylphosphanylmethyl)-5-methylphenyl]methyl-diphenylphosphane;[5-tert-butyl-2-[4-tert-butyl-2,6-bis(diphenylphosphanylmethyl)phenyl]-3-(diphenylphosphanylmethyl)phenyl]methyl-diphenylphosphane
CID 158525037
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692
2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
[2-[[5,11,17,23,29,35-hexatert-butyl-40-[(2-diphenylphosphanylphenyl)methoxy]-38,39,41,42-tetramethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9(41),10,12,15,17,19(40),21,23,25(39),27(38),28,30,33(37),34-octadecaenyl]oxymethyl]phenyl]-diphenylphosphane
CID 101436899
(3-tert-butyl-5-methoxyphenoxy)-diphenylphosphane
CID 141162614
methoxymethyl(diphenyl)phosphane
CID 819497
[4-[[3-(hydroxymethyl)-4-methoxynaphthalen-1-yl]methyl]-1-methoxynaphthalen-2-yl]methanol
CID 10620308
benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 139196684
benzyl-bis(4-methoxyphenyl)phosphane
CID 19835460
5-tert-butyl-1,3-bis[[5-tert-butyl-2-(methoxymethoxy)phenyl]methyl]-2-(methoxymethoxy)benzene
CID 134864041
2-(5-tert-butyl-3-chloro-2-methoxyphenyl)ethanamine
CID 83899229
2-[4-tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(carboxymethoxy)phenyl]methyl]-2-methoxyphenyl]methyl]-2-(carboxymethoxy)phenyl]methyl]-2-methoxyphenyl]methyl]phenoxy]acetic acid;2-[4-tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[2-(hydroxyamino)-2-oxoethoxy]phenyl]methyl]-2-methoxyphenyl]methyl]-2-[2-(hydroxyamino)-2-oxoethoxy]phenyl]methyl]-2-methoxyphenyl]methyl]phenoxy]-N-hydroxyacetamide
CID 161280336

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane?
The IUPAC name of [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane (CID 101421651) is [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane.
What is the SMILES notation for [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane?
The canonical SMILES for [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane is COc1c(Cc2cc(C(C)(C)C)cc(CP(c3ccccc3)c3ccccc3)c2OC)cc(C(C)(C)C)cc1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane?
The InChIKey is AVPFTVRBPRICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54O2P2/c1-48(2,3)40-30-36(46(50-7)38(32-40)34-52(42-21-13-9-14-22-42)43-23-15-10-16-24-43)29-37-31-41(49(4,5)6)33-39(47(37)51-8)35-53(44-25-17-11-18-26-44)45-27-19-12-20-28-45/h9-28,30-33H,29,34-35H2,1-8H3.
What are the key properties of [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane?
[5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane has a molecular weight of 736.92 g/mol, XLogP of 11.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-[[5-tert-butyl-3-(diphenylphosphanylmethyl)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl-diphenylphosphane is sourced from PubChem (CID 101421651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).