benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane

C28H39P — CID 129101800

IUPACbenzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane
SMILESCC1CC2CCCC(P(Cc3ccccc3)C3(C)C=C4CC5CC(CC45)C3)(C1)C2
InChIInChI=1S/C28H39P/c1-20-11-22-9-6-10-28(15-20,17-22)29(19-21-7-4-3-5-8-21)27(2)16-23-12-24-14-25(18-27)26(24)13-23/h3-5,7-8,18,20,22-24,26H,6,9-17,19H2,1-2H3
InChIKeyMCWXZXHKIKGPQK-UHFFFAOYSA-N
MW406.59 g/mol
LogP8.16
Rot. Bonds4

About benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane

benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane (PubChem CID 129101800) has the molecular formula C28H39P and a molecular weight of 406.59 g/mol. Its IUPAC name is benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane.

Molecular Properties

Compound Namebenzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane
PubChem CID129101800
Molecular FormulaC28H39P
Molecular Weight406.59 g/mol
Exact Mass406.28
IUPAC Namebenzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane
SMILESCC1CC2CCCC(P(Cc3ccccc3)C3(C)C=C4CC5CC(CC45)C3)(C1)C2
InChIInChI=1S/C28H39P/c1-20-11-22-9-6-10-28(15-20,17-22)29(19-21-7-4-3-5-8-21)27(2)16-23-12-24-14-25(18-27)26(24)13-23/h3-5,7-8,18,20,22-24,26H,6,9-17,19H2,1-2H3
InChIKeyMCWXZXHKIKGPQK-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane?
The IUPAC name of benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane (CID 129101800) is benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane.
What is the SMILES notation for benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane?
The canonical SMILES for benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane is CC1CC2CCCC(P(Cc3ccccc3)C3(C)C=C4CC5CC(CC45)C3)(C1)C2.
What is the InChIKey of benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane?
The InChIKey is MCWXZXHKIKGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39P/c1-20-11-22-9-6-10-28(15-20,17-22)29(19-21-7-4-3-5-8-21)27(2)16-23-12-24-14-25(18-27)26(24)13-23/h3-5,7-8,18,20,22-24,26H,6,9-17,19H2,1-2H3.
What are the key properties of benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane?
benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane has a molecular weight of 406.59 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-methyl-1-bicyclo[3.3.1]nonanyl)-(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)phosphane is sourced from PubChem (CID 129101800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).