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

C56H84P2 — CID 87463484

IUPACbis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
SMILESCC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C56H84P2/c1-51(2,3)49-19-47(33-57(53-21-35-7-36(22-53)9-37(8-35)23-53)54-24-38-10-39(25-54)12-40(11-38)26-54)48(20-50(49)52(4,5)6)34-58(55-27-41-13-42(28-55)15-43(14-41)29-55)56-30-44-16-45(31-56)18-46(17-44)32-56/h19-20,35-46H,7-18,21-34H2,1-6H3
InChIKeyMENHHHOLKGONOV-UHFFFAOYSA-N
MW819.24 g/mol
LogP16.12
Rot. Bonds8

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

bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane (PubChem CID 87463484) has the molecular formula C56H84P2 and a molecular weight of 819.24 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
PubChem CID87463484
Molecular FormulaC56H84P2
Molecular Weight819.24 g/mol
Exact Mass818.60
IUPAC Namebis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
SMILESCC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C56H84P2/c1-51(2,3)49-19-47(33-57(53-21-35-7-36(22-53)9-37(8-35)23-53)54-24-38-10-39(25-54)12-40(11-38)26-54)48(20-50(49)52(4,5)6)34-58(55-27-41-13-42(28-55)15-43(14-41)29-55)56-30-44-16-45(31-56)18-46(17-44)32-56/h19-20,35-46H,7-18,21-34H2,1-6H3
InChIKeyMENHHHOLKGONOV-UHFFFAOYSA-N
XLogP16.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.24
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane (CID 87463484) is bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane is CC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
The InChIKey is MENHHHOLKGONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84P2/c1-51(2,3)49-19-47(33-57(53-21-35-7-36(22-53)9-37(8-35)23-53)54-24-38-10-39(25-54)12-40(11-38)26-54)48(20-50(49)52(4,5)6)34-58(55-27-41-13-42(28-55)15-43(14-41)29-55)56-30-44-16-45(31-56)18-46(17-44)32-56/h19-20,35-46H,7-18,21-34H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane has a molecular weight of 819.24 g/mol, XLogP of 16.12, 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(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane is sourced from PubChem (CID 87463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).