(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate

C39H40BF4P2Rh- — CID 12690485

IUPAC(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate
SMILESC1=CC2CC1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1.C1=C\CC/C=C\CC/1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C31H28P2.C8H12.BF4.Rh/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-22,24-25,30-31H,23H2;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t24?,25?,30-,31-;;;/m0.../s1
InChIKeyDPXNIIPVFLWYAU-AWUATQLKSA-N
MW760.41 g/mol
LogP10.17
Rot. Bonds6

About (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate

(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate (PubChem CID 12690485) has the molecular formula C39H40BF4P2Rh- and a molecular weight of 760.41 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate
PubChem CID12690485
Molecular FormulaC39H40BF4P2Rh-
Molecular Weight760.41 g/mol
Exact Mass760.17
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate
SMILESC1=CC2CC1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1.C1=C\CC/C=C\CC/1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C31H28P2.C8H12.BF4.Rh/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-22,24-25,30-31H,23H2;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t24?,25?,30-,31-;;;/m0.../s1
InChIKeyDPXNIIPVFLWYAU-AWUATQLKSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.41
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate (CID 12690485) is (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate is C1=CC2CC1[C@H](P(c1ccccc1)c1ccccc1)[C@H]2P(c1ccccc1)c1ccccc1.C1=C\CC/C=C\CC/1.F[B-](F)(F)F.[Rh].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate?
The InChIKey is DPXNIIPVFLWYAU-AWUATQLKSA-N. The full InChI is InChI=1S/C31H28P2.C8H12.BF4.Rh/c1-5-13-26(14-6-1)32(27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)33(28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-22,24-25,30-31H,23H2;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t24?,25?,30-,31-;;;/m0.../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate?
(1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate has a molecular weight of 760.41 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;[(2S,3S)-3-diphenylphosphanyl-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane;rhodium;tetrafluoroborate is sourced from PubChem (CID 12690485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).