(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate

C31H48F3O3P2RhS- — CID 91979810

IUPAC(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate
SMILESC1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)P1c1ccccc1P1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C22H36P2.C8H12.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7?;;/t17-,18-,19-,20-;;;/m1.../s1
InChIKeyXGPXBCKGQLCHDW-GEIAFWKQSA-M
MW722.64 g/mol
LogP9.32
Rot. Bonds6

About (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate

(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate (PubChem CID 91979810) has the molecular formula C31H48F3O3P2RhS- and a molecular weight of 722.64 g/mol. Its IUPAC name is (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate
PubChem CID91979810
Molecular FormulaC31H48F3O3P2RhS-
Molecular Weight722.64 g/mol
Exact Mass722.18
IUPAC Name(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate
SMILESC1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)P1c1ccccc1P1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C22H36P2.C8H12.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7?;;/t17-,18-,19-,20-;;;/m1.../s1
InChIKeyXGPXBCKGQLCHDW-GEIAFWKQSA-M
XLogP9.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.64
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate?
The IUPAC name of (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate (CID 91979810) is (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate.
What is the SMILES notation for (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate?
The canonical SMILES for (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate is C1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)P1c1ccccc1P1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[Rh].
What is the InChIKey of (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate?
The InChIKey is XGPXBCKGQLCHDW-GEIAFWKQSA-M. The full InChI is InChI=1S/C22H36P2.C8H12.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7?;;/t17-,18-,19-,20-;;;/m1.../s1.
What are the key properties of (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate?
(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate has a molecular weight of 722.64 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl]-2,5-diethylphospholane;rhodium;trifluoromethanesulfonate is sourced from PubChem (CID 91979810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).