[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate

C43H56BF4N4O10P2Rh- — CID 10887619

IUPAC[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.COc1ccc(P(C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c(OC)n1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C35H44N4O10P2.C8H12.BF4.Rh/c1-35(2)48-21(19-50(23-11-15-27(40-3)36-31(23)44-7)24-12-16-28(41-4)37-32(24)45-8)22(49-35)20-51(25-13-17-29(42-5)38-33(25)46-9)26-14-18-30(43-6)39-34(26)47-10;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-18,21-22H,19-20H2,1-10H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t21-,22-;;;/m0.../s1
InChIKeyNEWFFPWZVGBITC-VJPQKIPJSA-N
MW1040.60 g/mol
LogP7.39
Rot. Bonds16

About [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate

[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate (PubChem CID 10887619) has the molecular formula C43H56BF4N4O10P2Rh- and a molecular weight of 1040.60 g/mol. Its IUPAC name is [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate.

Molecular Properties

Compound Name[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
PubChem CID10887619
Molecular FormulaC43H56BF4N4O10P2Rh-
Molecular Weight1040.60 g/mol
Exact Mass1040.26
IUPAC Name[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
SMILESC1=C\CC/C=C\CC/1.COc1ccc(P(C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c(OC)n1.F[B-](F)(F)F.[Rh]
InChIInChI=1S/C35H44N4O10P2.C8H12.BF4.Rh/c1-35(2)48-21(19-50(23-11-15-27(40-3)36-31(23)44-7)24-12-16-28(41-4)37-32(24)45-8)22(49-35)20-51(25-13-17-29(42-5)38-33(25)46-9)26-14-18-30(43-6)39-34(26)47-10;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-18,21-22H,19-20H2,1-10H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t21-,22-;;;/m0.../s1
InChIKeyNEWFFPWZVGBITC-VJPQKIPJSA-N
XLogP7.39
TPSA143.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.60
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The IUPAC name of [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate (CID 10887619) is [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate.
What is the SMILES notation for [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The canonical SMILES for [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate is C1=C\CC/C=C\CC/1.COc1ccc(P(C[C@@H]2OC(C)(C)O[C@H]2CP(c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c2ccc(OC)nc2OC)c(OC)n1.F[B-](F)(F)F.[Rh].
What is the InChIKey of [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
The InChIKey is NEWFFPWZVGBITC-VJPQKIPJSA-N. The full InChI is InChI=1S/C35H44N4O10P2.C8H12.BF4.Rh/c1-35(2)48-21(19-50(23-11-15-27(40-3)36-31(23)44-7)24-12-16-28(41-4)37-32(24)45-8)22(49-35)20-51(25-13-17-29(42-5)38-33(25)46-9)26-14-18-30(43-6)39-34(26)47-10;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-18,21-22H,19-20H2,1-10H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7-;;/t21-,22-;;;/m0.../s1.
What are the key properties of [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate?
[(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate has a molecular weight of 1040.60 g/mol, XLogP of 7.39, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[bis(2,6-dimethoxy-3-pyridinyl)phosphanylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-bis(2,6-dimethoxy-3-pyridinyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate is sourced from PubChem (CID 10887619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).