(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate

C36H40BF4O2P2Rh+ — CID 133126630

IUPAC(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.COc1ccccc1[P@@](CC[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.F[B-](F)(F)F.[Rh+2]
InChIInChI=1S/C28H28O2P2.C8H12.BF4.Rh/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-20H,21-22H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;+2/b;2-1-,8-7-;;/t31-,32-;;;/m0.../s1
InChIKeyKYDZNKGRBZLTLC-MPKHXIGSSA-N
MW756.37 g/mol
LogP9.24
Rot. Bonds9

About (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate

(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate (PubChem CID 133126630) has the molecular formula C36H40BF4O2P2Rh+ and a molecular weight of 756.37 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate
PubChem CID133126630
Molecular FormulaC36H40BF4O2P2Rh+
Molecular Weight756.37 g/mol
Exact Mass756.16
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.COc1ccccc1[P@@](CC[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.F[B-](F)(F)F.[Rh+2]
InChIInChI=1S/C28H28O2P2.C8H12.BF4.Rh/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-20H,21-22H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;+2/b;2-1-,8-7-;;/t31-,32-;;;/m0.../s1
InChIKeyKYDZNKGRBZLTLC-MPKHXIGSSA-N
XLogP9.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.37
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate (CID 133126630) is (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate is C1=C\CC/C=C\CC/1.COc1ccccc1[P@@](CC[P@@](c1ccccc1)c1ccccc1OC)c1ccccc1.F[B-](F)(F)F.[Rh+2].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate?
The InChIKey is KYDZNKGRBZLTLC-MPKHXIGSSA-N. The full InChI is InChI=1S/C28H28O2P2.C8H12.BF4.Rh/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-20H,21-22H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;+2/b;2-1-,8-7-;;/t31-,32-;;;/m0.../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate?
(1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate has a molecular weight of 756.37 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane;rhodium(2+);tetrafluoroborate is sourced from PubChem (CID 133126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).