bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane

C42H70N2P2Si2 — CID 140667836

IUPACbis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-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)(C2CCCN2)C2CCCN2)cc1[Si](C)(C)C
InChIInChI=1S/C42H70N2P2Si2/c1-47(2,3)36-19-34(35(20-37(36)48(4,5)6)42(45,38-9-7-11-43-38)39-10-8-12-44-39)27-46(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/h19-20,28-33,38-39,43-44H,7-18,21-27,45H2,1-6H3
InChIKeyDNVMBAWYJHTDKR-UHFFFAOYSA-N
MW721.16 g/mol
LogP9.27
Rot. Bonds9

About bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane

bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (PubChem CID 140667836) has the molecular formula C42H70N2P2Si2 and a molecular weight of 721.16 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
PubChem CID140667836
Molecular FormulaC42H70N2P2Si2
Molecular Weight721.16 g/mol
Exact Mass720.46
IUPAC Namebis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-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)(C2CCCN2)C2CCCN2)cc1[Si](C)(C)C
InChIInChI=1S/C42H70N2P2Si2/c1-47(2,3)36-19-34(35(20-37(36)48(4,5)6)42(45,38-9-7-11-43-38)39-10-8-12-44-39)27-46(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/h19-20,28-33,38-39,43-44H,7-18,21-27,45H2,1-6H3
InChIKeyDNVMBAWYJHTDKR-UHFFFAOYSA-N
XLogP9.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
ditert-butyl-[[2-[phosphanyl-di(piperidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667826
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
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-ditert-butylphenyl]methyl]phosphane
CID 87315189
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
2-[2,3-dihydro-1,4-benzodioxin-6-yl(difluoro)methyl]pyrrolidine
CID 116838943
5-methyl-3-(2-pyrrolidin-2-ylpropan-2-yl)-1,2-oxazole
CID 83907737
2-[(4-bromothiophen-2-yl)-difluoromethyl]piperidine
CID 116839192
N,7-dimethyl-N-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115208180
N,6-dimethyl-N-(pyrrolidin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115208211

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane (CID 140667836) is bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-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)(C2CCCN2)C2CCCN2)cc1[Si](C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
The InChIKey is DNVMBAWYJHTDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N2P2Si2/c1-47(2,3)36-19-34(35(20-37(36)48(4,5)6)42(45,38-9-7-11-43-38)39-10-8-12-44-39)27-46(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/h19-20,28-33,38-39,43-44H,7-18,21-27,45H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane?
bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane has a molecular weight of 721.16 g/mol, XLogP of 9.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane is sourced from PubChem (CID 140667836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).