2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane

C42H72P2 — CID 11115034

IUPAC2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane
SMILESCC1(C)[C@H]2CC[C@@H](CP(CCP(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C42H72P2/c1-39(2)31-13-9-27(35(39)19-31)23-43(24-28-10-14-32-20-36(28)40(32,3)4)17-18-44(25-29-11-15-33-21-37(29)41(33,5)6)26-30-12-16-34-22-38(30)42(34,7)8/h27-38H,9-26H2,1-8H3/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyZGSZTIOGZGXXJF-MGPCTGKMSA-N
MW638.99 g/mol
LogP12.24
Rot. Bonds11

About 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane

2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane (PubChem CID 11115034) has the molecular formula C42H72P2 and a molecular weight of 638.99 g/mol. Its IUPAC name is 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane.

Molecular Properties

Compound Name2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane
PubChem CID11115034
Molecular FormulaC42H72P2
Molecular Weight638.99 g/mol
Exact Mass638.51
IUPAC Name2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane
SMILESCC1(C)[C@H]2CC[C@@H](CP(CCP(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C42H72P2/c1-39(2)31-13-9-27(35(39)19-31)23-43(24-28-10-14-32-20-36(28)40(32,3)4)17-18-44(25-29-11-15-33-21-37(29)41(33,5)6)26-30-12-16-34-22-38(30)42(34,7)8/h27-38H,9-26H2,1-8H3/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyZGSZTIOGZGXXJF-MGPCTGKMSA-N
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 512.24
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 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane?
The IUPAC name of 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane (CID 11115034) is 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane.
What is the SMILES notation for 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane?
The canonical SMILES for 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane is CC1(C)[C@H]2CC[C@@H](CP(CCP(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2.
What is the InChIKey of 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane?
The InChIKey is ZGSZTIOGZGXXJF-MGPCTGKMSA-N. The full InChI is InChI=1S/C42H72P2/c1-39(2)31-13-9-27(35(39)19-31)23-43(24-28-10-14-32-20-36(28)40(32,3)4)17-18-44(25-29-11-15-33-21-37(29)41(33,5)6)26-30-12-16-34-22-38(30)42(34,7)8/h27-38H,9-26H2,1-8H3/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane?
2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane has a molecular weight of 638.99 g/mol, XLogP of 12.24, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphanyl]ethyl-bis[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]phosphane is sourced from PubChem (CID 11115034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).