1,22-diphosphabicyclo[20.20.20]dohexacontane

C60H120P2 — CID 101362119

IUPAC1,22-diphosphabicyclo[20.20.20]dohexacontane
SMILESC1CCCCCCCCCCP2CCCCCCCCCCCCCCCCCCCCP(CCCCCCCCC1)CCCCCCCCCCCCCCCCCCCC2
InChIInChI=1S/C60H120P2/c1-2-8-14-20-26-32-38-44-50-56-62-59-53-47-41-35-29-23-17-11-5-3-9-15-21-27-33-39-45-51-57-61(55-49-43-37-31-25-19-13-7-1)58-52-46-40-34-28-22-16-10-4-6-12-18-24-30-36-42-48-54-60-62/h1-60H2
InChIKeyXUGRLPXFHXVMNC-UHFFFAOYSA-N
MW903.57 g/mol
LogP23.04
Rot. Bonds

About 1,22-diphosphabicyclo[20.20.20]dohexacontane

1,22-diphosphabicyclo[20.20.20]dohexacontane (PubChem CID 101362119) has the molecular formula C60H120P2 and a molecular weight of 903.57 g/mol. Its IUPAC name is 1,22-diphosphabicyclo[20.20.20]dohexacontane.

Molecular Properties

Compound Name1,22-diphosphabicyclo[20.20.20]dohexacontane
PubChem CID101362119
Molecular FormulaC60H120P2
Molecular Weight903.57 g/mol
Exact Mass902.89
IUPAC Name1,22-diphosphabicyclo[20.20.20]dohexacontane
SMILESC1CCCCCCCCCCP2CCCCCCCCCCCCCCCCCCCCP(CCCCCCCCC1)CCCCCCCCCCCCCCCCCCCC2
InChIInChI=1S/C60H120P2/c1-2-8-14-20-26-32-38-44-50-56-62-59-53-47-41-35-29-23-17-11-5-3-9-15-21-27-33-39-45-51-57-61(55-49-43-37-31-25-19-13-7-1)58-52-46-40-34-28-22-16-10-4-6-12-18-24-30-36-42-48-54-60-62/h1-60H2
InChIKeyXUGRLPXFHXVMNC-UHFFFAOYSA-N
XLogP23.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.57
LogP ≤ 523.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,22-diphosphabicyclo[20.20.20]dohexacontane?
The IUPAC name of 1,22-diphosphabicyclo[20.20.20]dohexacontane (CID 101362119) is 1,22-diphosphabicyclo[20.20.20]dohexacontane.
What is the SMILES notation for 1,22-diphosphabicyclo[20.20.20]dohexacontane?
The canonical SMILES for 1,22-diphosphabicyclo[20.20.20]dohexacontane is C1CCCCCCCCCCP2CCCCCCCCCCCCCCCCCCCCP(CCCCCCCCC1)CCCCCCCCCCCCCCCCCCCC2.
What is the InChIKey of 1,22-diphosphabicyclo[20.20.20]dohexacontane?
The InChIKey is XUGRLPXFHXVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120P2/c1-2-8-14-20-26-32-38-44-50-56-62-59-53-47-41-35-29-23-17-11-5-3-9-15-21-27-33-39-45-51-57-61(55-49-43-37-31-25-19-13-7-1)58-52-46-40-34-28-22-16-10-4-6-12-18-24-30-36-42-48-54-60-62/h1-60H2.
What are the key properties of 1,22-diphosphabicyclo[20.20.20]dohexacontane?
1,22-diphosphabicyclo[20.20.20]dohexacontane has a molecular weight of 903.57 g/mol, XLogP of 23.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,22-diphosphabicyclo[20.20.20]dohexacontane is sourced from PubChem (CID 101362119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).