bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane

C50H68P2 — CID 87315189

IUPACbis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
SMILESCc1ccccc1P(Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)c1ccccc1C
InChIInChI=1S/C50H68P2/c1-33-13-9-11-15-45(33)51(46-16-12-10-14-34(46)2)31-41-23-43(47(3,4)5)44(48(6,7)8)24-42(41)32-52(49-25-35-17-36(26-49)19-37(18-35)27-49)50-28-38-20-39(29-50)22-40(21-38)30-50/h9-16,23-24,35-40H,17-22,25-32H2,1-8H3
InChIKeyZFDNDGCHMAFNJZ-UHFFFAOYSA-N
MW731.04 g/mol
LogP13.45
Rot. Bonds8

About bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane

bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane (PubChem CID 87315189) has the molecular formula C50H68P2 and a molecular weight of 731.04 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
PubChem CID87315189
Molecular FormulaC50H68P2
Molecular Weight731.04 g/mol
Exact Mass730.48
IUPAC Namebis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
SMILESCc1ccccc1P(Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)c1ccccc1C
InChIInChI=1S/C50H68P2/c1-33-13-9-11-15-45(33)51(46-16-12-10-14-34(46)2)31-41-23-43(47(3,4)5)44(48(6,7)8)24-42(41)32-52(49-25-35-17-36(26-49)19-37(18-35)27-49)50-28-38-20-39(29-50)22-40(21-38)30-50/h9-16,23-24,35-40H,17-22,25-32H2,1-8H3
InChIKeyZFDNDGCHMAFNJZ-UHFFFAOYSA-N
XLogP13.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
CID 140667827
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl]phosphane
CID 118353007
bis(2-methylphenyl)-[[5-(2-phenylpropan-2-yl)-2-[2-(phosphanylmethyl)-1-adamantyl]phenyl]methyl]phosphane
CID 87241816
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
bis(2-methylphenyl)-[[2-[2-(phosphanylmethyl)-2-adamantyl]-5-trimethylsilylphenyl]methyl]phosphane
CID 87241751
[2-[bis[(3,5-dimethyl-1-adamantyl)phosphanyl]methyl]phenyl]methyl-bis(2-methylphenyl)phosphane
CID 87241694
2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
CID 153426226
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold
CID 117065234

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane (CID 87315189) is bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane is Cc1ccccc1P(Cc1cc(C(C)(C)C)c(C(C)(C)C)cc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)c1ccccc1C.
What is the InChIKey of bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The InChIKey is ZFDNDGCHMAFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68P2/c1-33-13-9-11-15-45(33)51(46-16-12-10-14-34(46)2)31-41-23-43(47(3,4)5)44(48(6,7)8)24-42(41)32-52(49-25-35-17-36(26-49)19-37(18-35)27-49)50-28-38-20-39(29-50)22-40(21-38)30-50/h9-16,23-24,35-40H,17-22,25-32H2,1-8H3.
What are the key properties of bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane has a molecular weight of 731.04 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane is sourced from PubChem (CID 87315189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).