bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane

C44H62N2P2 — CID 140667827

IUPACbis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
SMILESCC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(c2ccc[nH]2)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/C44H62N2P2/c1-40(2,3)36-19-34(35(20-37(36)41(4,5)6)44(47,38-9-7-11-45-38)39-10-8-12-46-39)27-48(42-21-28-13-29(22-42)15-30(14-28)23-42)43-24-31-16-32(25-43)18-33(17-31)26-43/h7-12,19-20,28-33,45-46H,13-18,21-27,47H2,1-6H3
InChIKeyMZWZIRPVIIGODY-UHFFFAOYSA-N
MW680.94 g/mol
LogP12.02
Rot. Bonds7

About bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane

bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane (PubChem CID 140667827) has the molecular formula C44H62N2P2 and a molecular weight of 680.94 g/mol. Its IUPAC name is bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane.

Molecular Properties

Compound Namebis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
PubChem CID140667827
Molecular FormulaC44H62N2P2
Molecular Weight680.94 g/mol
Exact Mass680.44
IUPAC Namebis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane
SMILESCC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(c2ccc[nH]2)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/C44H62N2P2/c1-40(2,3)36-19-34(35(20-37(36)41(4,5)6)44(47,38-9-7-11-45-38)39-10-8-12-46-39)27-48(42-21-28-13-29(22-42)15-30(14-28)23-42)43-24-31-16-32(25-43)18-33(17-31)26-43/h7-12,19-20,28-33,45-46H,13-18,21-27,47H2,1-6H3
InChIKeyMZWZIRPVIIGODY-UHFFFAOYSA-N
XLogP12.02
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 512.02
H-Bond Donors ≤ 52
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-[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)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[2-[bis(1,3-diazinan-2-yl)-phosphanylmethyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667851
bis(1-adamantyl)-[[2-[phosphanyl-di(pyrrolidin-2-yl)methyl]-4,5-bis(trimethylsilyl)phenyl]methyl]phosphane
CID 140667836
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
CID 87461679
2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
CID 153426226
bis(1-adamantyl)-[[4-tert-butyl-2-[phosphanyl-di(piperazin-2-yl)methyl]cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 161237191
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)cyclopenta-1,4-dien-1-yl]methyl]phosphane
CID 157306654
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 162128924

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane?
The IUPAC name of bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane (CID 140667827) is bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane.
What is the SMILES notation for bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane?
The canonical SMILES for bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane is CC(C)(C)c1cc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(C(P)(c2ccc[nH]2)c2ccc[nH]2)cc1C(C)(C)C.
What is the InChIKey of bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane?
The InChIKey is MZWZIRPVIIGODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N2P2/c1-40(2,3)36-19-34(35(20-37(36)41(4,5)6)44(47,38-9-7-11-45-38)39-10-8-12-46-39)27-48(42-21-28-13-29(22-42)15-30(14-28)23-42)43-24-31-16-32(25-43)18-33(17-31)26-43/h7-12,19-20,28-33,45-46H,13-18,21-27,47H2,1-6H3.
What are the key properties of bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane?
bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane has a molecular weight of 680.94 g/mol, XLogP of 12.02, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[4,5-ditert-butyl-2-[phosphanyl-bis(1H-pyrrol-2-yl)methyl]phenyl]methyl]phosphane is sourced from PubChem (CID 140667827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).