bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane

C42H72N4P2Si2 — CID 140667851

IUPACbis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
SMILESC[Si](C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(C2NCCCN2)C2NCCCN2)cc1[Si](C)(C)C
InChIInChI=1S/C42H72N4P2Si2/c1-49(2,3)36-19-34(35(20-37(36)50(4,5)6)42(47,38-43-9-7-10-44-38)39-45-11-8-12-46-39)27-48(40-21-28-13-29(22-40)15-30(14-28)23-40)41-24-31-16-32(25-41)18-33(17-31)26-41/h19-20,28-33,38-39,43-46H,7-18,21-27,47H2,1-6H3
InChIKeyYSRUOJBBHNTNGY-UHFFFAOYSA-N
MW751.19 g/mol
LogP7.58
Rot. Bonds9

About bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane

bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (PubChem CID 140667851) has the molecular formula C42H72N4P2Si2 and a molecular weight of 751.19 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
PubChem CID140667851
Molecular FormulaC42H72N4P2Si2
Molecular Weight751.19 g/mol
Exact Mass750.48
IUPAC Namebis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
SMILESC[Si](C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(C2NCCCN2)C2NCCCN2)cc1[Si](C)(C)C
InChIInChI=1S/C42H72N4P2Si2/c1-49(2,3)36-19-34(35(20-37(36)50(4,5)6)42(47,38-43-9-7-10-44-38)39-45-11-8-12-46-39)27-48(40-21-28-13-29(22-40)15-30(14-28)23-40)41-24-31-16-32(25-41)18-33(17-31)26-41/h19-20,28-33,38-39,43-46H,7-18,21-27,47H2,1-6H3
InChIKeyYSRUOJBBHNTNGY-UHFFFAOYSA-N
XLogP7.58
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.19
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667836
ditert-butyl-[[2-[phosphanyl-di(piperidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667826
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
CID 140667827
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl]phosphane
CID 118353007
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 159117950
[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)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
1-adamantyl-butyl-[(5R)-3-ethyl-3-bicyclo[3.3.1]nonanyl]phosphane
CID 122694035
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 157306654

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (CID 140667851) is bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane is C[Si](C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(C2NCCCN2)C2NCCCN2)cc1[Si](C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The InChIKey is YSRUOJBBHNTNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N4P2Si2/c1-49(2,3)36-19-34(35(20-37(36)50(4,5)6)42(47,38-43-9-7-10-44-38)39-45-11-8-12-46-39)27-48(40-21-28-13-29(22-40)15-30(14-28)23-40)41-24-31-16-32(25-41)18-33(17-31)26-41/h19-20,28-33,38-39,43-46H,7-18,21-27,47H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane has a molecular weight of 751.19 g/mol, XLogP of 7.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane is sourced from PubChem (CID 140667851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).