bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane

C39H64N4P2 — CID 161237191

IUPACbis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)C1=CC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)=C(C(P)(C2CNCCN2)C2CNCCN2)C1
InChIInChI=1S/C39H64N4P2/c1-36(2,3)32-14-31(33(15-32)39(44,34-22-40-4-6-42-34)35-23-41-5-7-43-35)24-45(37-16-25-8-26(17-37)10-27(9-25)18-37)38-19-28-11-29(20-38)13-30(12-28)21-38/h14,25-30,34-35,40-43H,4-13,15-24,44H2,1-3H3
InChIKeyGJOYPGCKKZGXGU-UHFFFAOYSA-N
MW650.92 g/mol
LogP6.82
Rot. Bonds7

About bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane

bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane (PubChem CID 161237191) has the molecular formula C39H64N4P2 and a molecular weight of 650.92 g/mol. Its IUPAC name is bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
PubChem CID161237191
Molecular FormulaC39H64N4P2
Molecular Weight650.92 g/mol
Exact Mass650.46
IUPAC Namebis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
SMILESCC(C)(C)C1=CC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)=C(C(P)(C2CNCCN2)C2CNCCN2)C1
InChIInChI=1S/C39H64N4P2/c1-36(2,3)32-14-31(33(15-32)39(44,34-22-40-4-6-42-34)35-23-41-5-7-43-35)24-45(37-16-25-8-26(17-37)10-27(9-25)18-37)38-19-28-11-29(20-38)13-30(12-28)21-38/h14,25-30,34-35,40-43H,4-13,15-24,44H2,1-3H3
InChIKeyGJOYPGCKKZGXGU-UHFFFAOYSA-N
XLogP6.82
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 157306654
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667836
[1-[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4-tert-butylcyclopenta-1,4-dien-1-yl]-2-adamantyl]methylphosphane
CID 158140545
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
CID 140667827
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
2-[2-(2-piperazin-2-ylpropan-2-yloxy)propan-2-yl]piperazine
CID 141121547
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl]phosphane
CID 118353007
bis(1-adamantyl)-prop-2-enylphosphane
CID 11633204

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane (CID 161237191) is bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane is CC(C)(C)C1=CC(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)=C(C(P)(C2CNCCN2)C2CNCCN2)C1.
What is the InChIKey of bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
The InChIKey is GJOYPGCKKZGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N4P2/c1-36(2,3)32-14-31(33(15-32)39(44,34-22-40-4-6-42-34)35-23-41-5-7-43-35)24-45(37-16-25-8-26(17-37)10-27(9-25)18-37)38-19-28-11-29(20-38)13-30(12-28)21-38/h14,25-30,34-35,40-43H,4-13,15-24,44H2,1-3H3.
What are the key properties of bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane?
bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane has a molecular weight of 650.92 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane is sourced from PubChem (CID 161237191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).