[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane

C46H50O2P2 — CID 59800268

IUPAC[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane
SMILESCC1=C(C2=C(C)C(C)(/C(=C(\P)c3ccccc3)c3c(C)cc(C)cc3C)CO2)P2CC1(C)C(c1c(C)cc(C)cc1C)=C(c1ccccc1)O2
InChIInChI=1S/C46H50O2P2/c1-27-21-29(3)37(30(4)22-27)39-42(35-17-13-11-14-18-35)48-50-26-46(39,10)34(8)44(50)41-33(7)45(9,25-47-41)40(43(49)36-19-15-12-16-20-36)38-31(5)23-28(2)24-32(38)6/h11-24H,25-26,49H2,1-10H3/b43-40-
InChIKeyFUGKNPYHQPZEHD-SATDTQGDSA-N
MW696.85 g/mol
LogP12.88
Rot. Bonds6

About [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane

[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane (PubChem CID 59800268) has the molecular formula C46H50O2P2 and a molecular weight of 696.85 g/mol. Its IUPAC name is [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane.

Molecular Properties

Compound Name[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane
PubChem CID59800268
Molecular FormulaC46H50O2P2
Molecular Weight696.85 g/mol
Exact Mass696.33
IUPAC Name[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane
SMILESCC1=C(C2=C(C)C(C)(/C(=C(\P)c3ccccc3)c3c(C)cc(C)cc3C)CO2)P2CC1(C)C(c1c(C)cc(C)cc1C)=C(c1ccccc1)O2
InChIInChI=1S/C46H50O2P2/c1-27-21-29(3)37(30(4)22-27)39-42(35-17-13-11-14-18-35)48-50-26-46(39,10)34(8)44(50)41-33(7)45(9,25-47-41)40(43(49)36-19-15-12-16-20-36)38-31(5)23-28(2)24-32(38)6/h11-24H,25-26,49H2,1-10H3/b43-40-
InChIKeyFUGKNPYHQPZEHD-SATDTQGDSA-N
XLogP12.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane?
The IUPAC name of [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane (CID 59800268) is [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane.
What is the SMILES notation for [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane?
The canonical SMILES for [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane is CC1=C(C2=C(C)C(C)(/C(=C(\P)c3ccccc3)c3c(C)cc(C)cc3C)CO2)P2CC1(C)C(c1c(C)cc(C)cc1C)=C(c1ccccc1)O2.
What is the InChIKey of [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane?
The InChIKey is FUGKNPYHQPZEHD-SATDTQGDSA-N. The full InChI is InChI=1S/C46H50O2P2/c1-27-21-29(3)37(30(4)22-27)39-42(35-17-13-11-14-18-35)48-50-26-46(39,10)34(8)44(50)41-33(7)45(9,25-47-41)40(43(49)36-19-15-12-16-20-36)38-31(5)23-28(2)24-32(38)6/h11-24H,25-26,49H2,1-10H3/b43-40-.
What are the key properties of [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane?
[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane has a molecular weight of 696.85 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane is sourced from PubChem (CID 59800268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).