bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate

C38H36B3F12O2P2Rh — CID 18635046

IUPACbicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate
SMILESC1=CC2C=CC1C2.CC1(C)O[C@H](Cp2c3ccccc3c3ccccc32)[C@@H](Cp2c3ccccc3c3ccccc32)O1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Rh+3]
InChIInChI=1S/C31H28O2P2.C7H8.3BF4.Rh/c1-31(2)32-25(19-34-27-15-7-3-11-21(27)22-12-4-8-16-28(22)34)26(33-31)20-35-29-17-9-5-13-23(29)24-14-6-10-18-30(24)35;1-2-7-4-3-6(1)5-7;3*2-1(3,4)5;/h3-18,25-26H,19-20H2,1-2H3;1-4,6-7H,5H2;;;;/q;;3*-1;+3/t25-,26-;;;;;/m1...../s1
InChIKeyAAQFUFIHIVKKJM-CJEDYSNNSA-N
MW949.97 g/mol
LogP15.14
Rot. Bonds4

About bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate

bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate (PubChem CID 18635046) has the molecular formula C38H36B3F12O2P2Rh and a molecular weight of 949.97 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate
PubChem CID18635046
Molecular FormulaC38H36B3F12O2P2Rh
Molecular Weight949.97 g/mol
Exact Mass950.13
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate
SMILESC1=CC2C=CC1C2.CC1(C)O[C@H](Cp2c3ccccc3c3ccccc32)[C@@H](Cp2c3ccccc3c3ccccc32)O1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Rh+3]
InChIInChI=1S/C31H28O2P2.C7H8.3BF4.Rh/c1-31(2)32-25(19-34-27-15-7-3-11-21(27)22-12-4-8-16-28(22)34)26(33-31)20-35-29-17-9-5-13-23(29)24-14-6-10-18-30(24)35;1-2-7-4-3-6(1)5-7;3*2-1(3,4)5;/h3-18,25-26H,19-20H2,1-2H3;1-4,6-7H,5H2;;;;/q;;3*-1;+3/t25-,26-;;;;;/m1...../s1
InChIKeyAAQFUFIHIVKKJM-CJEDYSNNSA-N
XLogP15.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.97
LogP ≤ 515.14
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'}

Analyze bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate (CID 18635046) is bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate is C1=CC2C=CC1C2.CC1(C)O[C@H](Cp2c3ccccc3c3ccccc32)[C@@H](Cp2c3ccccc3c3ccccc32)O1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Rh+3].
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate?
The InChIKey is AAQFUFIHIVKKJM-CJEDYSNNSA-N. The full InChI is InChI=1S/C31H28O2P2.C7H8.3BF4.Rh/c1-31(2)32-25(19-34-27-15-7-3-11-21(27)22-12-4-8-16-28(22)34)26(33-31)20-35-29-17-9-5-13-23(29)24-14-6-10-18-30(24)35;1-2-7-4-3-6(1)5-7;3*2-1(3,4)5;/h3-18,25-26H,19-20H2,1-2H3;1-4,6-7H,5H2;;;;/q;;3*-1;+3/t25-,26-;;;;;/m1...../s1.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate?
bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate has a molecular weight of 949.97 g/mol, XLogP of 15.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;(4S,5S)-4,5-bis(benzo[b]phosphindol-5-ylmethyl)-2,2-dimethyl-1,3-dioxolane;rhodium(3+);tritetrafluoroborate is sourced from PubChem (CID 18635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).