[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane

C36H40P2 — CID 57017880

IUPAC[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane
SMILESc1ccc(P(CC2CC3CCCCC3CC2CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H40P2/c1-5-17-33(18-6-1)37(34-19-7-2-8-20-34)27-31-25-29-15-13-14-16-30(29)26-32(31)28-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-12,17-24,29-32H,13-16,25-28H2
InChIKeyXBTXTUDDRRHLQB-UHFFFAOYSA-N
MW534.66 g/mol
LogP8.08
Rot. Bonds8

About [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane

[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane (PubChem CID 57017880) has the molecular formula C36H40P2 and a molecular weight of 534.66 g/mol. Its IUPAC name is [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane
PubChem CID57017880
Molecular FormulaC36H40P2
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane
SMILESc1ccc(P(CC2CC3CCCCC3CC2CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H40P2/c1-5-17-33(18-6-1)37(34-19-7-2-8-20-34)27-31-25-29-15-13-14-16-30(29)26-32(31)28-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-12,17-24,29-32H,13-16,25-28H2
InChIKeyXBTXTUDDRRHLQB-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 58.08
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 [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane?
The IUPAC name of [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane (CID 57017880) is [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane.
What is the SMILES notation for [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane?
The canonical SMILES for [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane is c1ccc(P(CC2CC3CCCCC3CC2CP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane?
The InChIKey is XBTXTUDDRRHLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40P2/c1-5-17-33(18-6-1)37(34-19-7-2-8-20-34)27-31-25-29-15-13-14-16-30(29)26-32(31)28-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-12,17-24,29-32H,13-16,25-28H2.
What are the key properties of [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane?
[3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane has a molecular weight of 534.66 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diphenylphosphanylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl-diphenylphosphane is sourced from PubChem (CID 57017880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).