[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane

C33H26F8P2 — CID 10865143

IUPAC[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane
SMILESFc1cc(F)cc(P(C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2CP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H26F8P2/c34-20-4-21(35)9-28(8-20)42(29-10-22(36)5-23(37)11-29)16-32-18-1-2-19(3-18)33(32)17-43(30-12-24(38)6-25(39)13-30)31-14-26(40)7-27(41)15-31/h4-15,18-19,32-33H,1-3,16-17H2/t18-,19+,32-,33-/m1/s1
InChIKeyTUEZQWLMIBEYHH-MKCKKAKPSA-N
MW636.50 g/mol
LogP8.03
Rot. Bonds8

About [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane

[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane (PubChem CID 10865143) has the molecular formula C33H26F8P2 and a molecular weight of 636.50 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane
PubChem CID10865143
Molecular FormulaC33H26F8P2
Molecular Weight636.50 g/mol
Exact Mass636.14
IUPAC Name[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane
SMILESFc1cc(F)cc(P(C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2CP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C33H26F8P2/c34-20-4-21(35)9-28(8-20)42(29-10-22(36)5-23(37)11-29)16-32-18-1-2-19(3-18)33(32)17-43(30-12-24(38)6-25(39)13-30)31-14-26(40)7-27(41)15-31/h4-15,18-19,32-33H,1-3,16-17H2/t18-,19+,32-,33-/m1/s1
InChIKeyTUEZQWLMIBEYHH-MKCKKAKPSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.50
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane?
The IUPAC name of [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane (CID 10865143) is [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane.
What is the SMILES notation for [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane?
The canonical SMILES for [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane is Fc1cc(F)cc(P(C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2CP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.
What is the InChIKey of [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane?
The InChIKey is TUEZQWLMIBEYHH-MKCKKAKPSA-N. The full InChI is InChI=1S/C33H26F8P2/c34-20-4-21(35)9-28(8-20)42(29-10-22(36)5-23(37)11-29)16-32-18-1-2-19(3-18)33(32)17-43(30-12-24(38)6-25(39)13-30)31-14-26(40)7-27(41)15-31/h4-15,18-19,32-33H,1-3,16-17H2/t18-,19+,32-,33-/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane?
[(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane has a molecular weight of 636.50 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-3-[bis(3,5-difluorophenyl)phosphanylmethyl]-2-bicyclo[2.2.1]heptanyl]methyl-bis(3,5-difluorophenyl)phosphane is sourced from PubChem (CID 10865143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).