(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate

C27H42F3O3P2RhS+ — CID 164887070

IUPAC(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate
SMILESC1=C\CC/C=C\CC/1.C[C@H]1CC[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)CC[C@@H]1C.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C18H28P2.C8H12.CHF3O3S.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p+1/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m0.../s1
InChIKeyHFNBCEIZBZROGX-KZOFNLLLSA-O
MW668.55 g/mol
LogP7.23
Rot. Bonds2

About (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate

(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate (PubChem CID 164887070) has the molecular formula C27H42F3O3P2RhS+ and a molecular weight of 668.55 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate
PubChem CID164887070
Molecular FormulaC27H42F3O3P2RhS+
Molecular Weight668.55 g/mol
Exact Mass668.13
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate
SMILESC1=C\CC/C=C\CC/1.C[C@H]1CC[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)CC[C@@H]1C.O=S(=O)([O-])C(F)(F)F.[Rh]
InChIInChI=1S/C18H28P2.C8H12.CHF3O3S.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p+1/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m0.../s1
InChIKeyHFNBCEIZBZROGX-KZOFNLLLSA-O
XLogP7.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.55
LogP ≤ 57.23
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 (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate (CID 164887070) is (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate is C1=C\CC/C=C\CC/1.C[C@H]1CC[C@H](C)[PH+]1c1ccccc1[PH+]1[C@@H](C)CC[C@@H]1C.O=S(=O)([O-])C(F)(F)F.[Rh].
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate?
The InChIKey is HFNBCEIZBZROGX-KZOFNLLLSA-O. The full InChI is InChI=1S/C18H28P2.C8H12.CHF3O3S.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p+1/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m0.../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate?
(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate has a molecular weight of 668.55 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-ium-1-yl]phenyl]-2,5-dimethylphospholan-1-ium;rhodium;trifluoromethanesulfonate is sourced from PubChem (CID 164887070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).