tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane

C41H54N2OP2 — CID 162274602

IUPACtert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane
SMILESCC(C)(C)c1cc(P(c2ccccn2)C(C)(C)C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P(c3ccccn3)C(C)(C)C)c1O2
InChIInChI=1S/C41H54N2OP2/c1-37(2,3)27-23-29-35(31(25-27)45(39(7,8)9)33-19-15-17-21-42-33)44-36-30(41(29,13)14)24-28(38(4,5)6)26-32(36)46(40(10,11)12)34-20-16-18-22-43-34/h15-26H,1-14H3
InChIKeyKGXFYOGXKRLBAZ-UHFFFAOYSA-N
MW652.84 g/mol
LogP9.97
Rot. Bonds4

About tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane

tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane (PubChem CID 162274602) has the molecular formula C41H54N2OP2 and a molecular weight of 652.84 g/mol. Its IUPAC name is tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane.

Molecular Properties

Compound Nametert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane
PubChem CID162274602
Molecular FormulaC41H54N2OP2
Molecular Weight652.84 g/mol
Exact Mass652.37
IUPAC Nametert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane
SMILESCC(C)(C)c1cc(P(c2ccccn2)C(C)(C)C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P(c3ccccn3)C(C)(C)C)c1O2
InChIInChI=1S/C41H54N2OP2/c1-37(2,3)27-23-29-35(31(25-27)45(39(7,8)9)33-19-15-17-21-42-33)44-36-30(41(29,13)14)24-28(38(4,5)6)26-32(36)46(40(10,11)12)34-20-16-18-22-43-34/h15-26H,1-14H3
InChIKeyKGXFYOGXKRLBAZ-UHFFFAOYSA-N
XLogP9.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane?
The IUPAC name of tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane (CID 162274602) is tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane.
What is the SMILES notation for tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane?
The canonical SMILES for tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane is CC(C)(C)c1cc(P(c2ccccn2)C(C)(C)C)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(P(c3ccccn3)C(C)(C)C)c1O2.
What is the InChIKey of tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane?
The InChIKey is KGXFYOGXKRLBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2OP2/c1-37(2,3)27-23-29-35(31(25-27)45(39(7,8)9)33-19-15-17-21-42-33)44-36-30(41(29,13)14)24-28(38(4,5)6)26-32(36)46(40(10,11)12)34-20-16-18-22-43-34/h15-26H,1-14H3.
What are the key properties of tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane?
tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane has a molecular weight of 652.84 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,7-ditert-butyl-5-[tert-butyl(pyridin-2-yl)phosphanyl]-9,9-dimethylxanthen-4-yl]-pyridin-2-ylphosphane is sourced from PubChem (CID 162274602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).