dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane

C26H39BF3O2P — CID 87623433

IUPACdicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane
SMILESCOc1cc(P(C2CCCCC2)C2CCCCC2)c(OC)c2c1C(C)C(C)=C2C.FB(F)F
InChIInChI=1S/C26H39O2P.BF3/c1-17-18(2)24-22(27-4)16-23(26(28-5)25(24)19(17)3)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21;2-1(3)4/h16,18,20-21H,6-15H2,1-5H3;
InChIKeyOIYDILKCBDBBJX-UHFFFAOYSA-N
MW482.38 g/mol
LogP8.27
Rot. Bonds5

About dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane

dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane (PubChem CID 87623433) has the molecular formula C26H39BF3O2P and a molecular weight of 482.38 g/mol. Its IUPAC name is dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane.

Molecular Properties

Compound Namedicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane
PubChem CID87623433
Molecular FormulaC26H39BF3O2P
Molecular Weight482.38 g/mol
Exact Mass482.27
IUPAC Namedicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane
SMILESCOc1cc(P(C2CCCCC2)C2CCCCC2)c(OC)c2c1C(C)C(C)=C2C.FB(F)F
InChIInChI=1S/C26H39O2P.BF3/c1-17-18(2)24-22(27-4)16-23(26(28-5)25(24)19(17)3)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21;2-1(3)4/h16,18,20-21H,6-15H2,1-5H3;
InChIKeyOIYDILKCBDBBJX-UHFFFAOYSA-N
XLogP8.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane?
The IUPAC name of dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane (CID 87623433) is dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane.
What is the SMILES notation for dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane?
The canonical SMILES for dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane is COc1cc(P(C2CCCCC2)C2CCCCC2)c(OC)c2c1C(C)C(C)=C2C.FB(F)F.
What is the InChIKey of dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane?
The InChIKey is OIYDILKCBDBBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39O2P.BF3/c1-17-18(2)24-22(27-4)16-23(26(28-5)25(24)19(17)3)29(20-12-8-6-9-13-20)21-14-10-7-11-15-21;2-1(3)4/h16,18,20-21H,6-15H2,1-5H3;.
What are the key properties of dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane?
dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane has a molecular weight of 482.38 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-(4,7-dimethoxy-1,2,3-trimethyl-1H-inden-5-yl)phosphane;trifluoroborane is sourced from PubChem (CID 87623433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).