carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate

C33H56F3O3P2RhS+2 — CID 162211261

IUPACcarbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
SMILESC1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)[PH+]1c1ccccc1[PH+]1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Rh+3]
InChIInChI=1S/C22H36P2.C8H12.CHF3O3S.2CH3.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);2*1H3;/q;;;2*-1;+3/p+1/b;2-1-,8-7?;;;;/t17-,18-,19-,20-;;;;;/m1...../s1
InChIKeyQNZAPVAYYFFOGC-KNXPKJTISA-O
MW754.72 g/mol
LogP9.69
Rot. Bonds6

About carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate

carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate (PubChem CID 162211261) has the molecular formula C33H56F3O3P2RhS+2 and a molecular weight of 754.72 g/mol. Its IUPAC name is carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate.

Molecular Properties

Compound Namecarbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
PubChem CID162211261
Molecular FormulaC33H56F3O3P2RhS+2
Molecular Weight754.72 g/mol
Exact Mass754.24
IUPAC Namecarbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate
SMILESC1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)[PH+]1c1ccccc1[PH+]1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Rh+3]
InChIInChI=1S/C22H36P2.C8H12.CHF3O3S.2CH3.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);2*1H3;/q;;;2*-1;+3/p+1/b;2-1-,8-7?;;;;/t17-,18-,19-,20-;;;;;/m1...../s1
InChIKeyQNZAPVAYYFFOGC-KNXPKJTISA-O
XLogP9.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.72
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The IUPAC name of carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate (CID 162211261) is carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate.
What is the SMILES notation for carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The canonical SMILES for carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate is C1=CCC/C=C\CC1.CC[C@@H]1CC[C@@H](CC)[PH+]1c1ccccc1[PH+]1[C@H](CC)CC[C@H]1CC.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Rh+3].
What is the InChIKey of carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
The InChIKey is QNZAPVAYYFFOGC-KNXPKJTISA-O. The full InChI is InChI=1S/C22H36P2.C8H12.CHF3O3S.2CH3.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);2*1H3;/q;;;2*-1;+3/p+1/b;2-1-,8-7?;;;;/t17-,18-,19-,20-;;;;;/m1...../s1.
What are the key properties of carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate?
carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate has a molecular weight of 754.72 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(5Z)-cycloocta-1,5-diene;(2R,5R)-1-[2-[(2R,5R)-2,5-diethylphospholan-1-ium-1-yl]phenyl]-2,5-diethylphospholan-1-ium;rhodium(3+);trifluoromethanesulfonate is sourced from PubChem (CID 162211261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).