[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane

C34H28F10O2P2 — CID 10771151

IUPAC[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane
SMILESCc1cc(C)cc(P(O[C@H]2CCCC[C@@H]2OP(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C34H28F10O2P2/c1-15-9-16(2)12-19(11-15)47(20-13-17(3)10-18(4)14-20)45-21-7-5-6-8-22(21)46-48(33-29(41)25(37)23(35)26(38)30(33)42)34-31(43)27(39)24(36)28(40)32(34)44/h9-14,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyITIDJHFUMUETKT-VXKWHMMOSA-N
MW720.52 g/mol
LogP9.05
Rot. Bonds8

About [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane

[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane (PubChem CID 10771151) has the molecular formula C34H28F10O2P2 and a molecular weight of 720.52 g/mol. Its IUPAC name is [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane.

Molecular Properties

Compound Name[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane
PubChem CID10771151
Molecular FormulaC34H28F10O2P2
Molecular Weight720.52 g/mol
Exact Mass720.14
IUPAC Name[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane
SMILESCc1cc(C)cc(P(O[C@H]2CCCC[C@@H]2OP(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C34H28F10O2P2/c1-15-9-16(2)12-19(11-15)47(20-13-17(3)10-18(4)14-20)45-21-7-5-6-8-22(21)46-48(33-29(41)25(37)23(35)26(38)30(33)42)34-31(43)27(39)24(36)28(40)32(34)44/h9-14,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1
InChIKeyITIDJHFUMUETKT-VXKWHMMOSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.52
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The IUPAC name of [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane (CID 10771151) is [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane.
What is the SMILES notation for [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The canonical SMILES for [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane is Cc1cc(C)cc(P(O[C@H]2CCCC[C@@H]2OP(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The InChIKey is ITIDJHFUMUETKT-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H28F10O2P2/c1-15-9-16(2)12-19(11-15)47(20-13-17(3)10-18(4)14-20)45-21-7-5-6-8-22(21)46-48(33-29(41)25(37)23(35)26(38)30(33)42)34-31(43)27(39)24(36)28(40)32(34)44/h9-14,21-22H,5-8H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
[(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane has a molecular weight of 720.52 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-bis(3,5-dimethylphenyl)phosphanyloxycyclohexyl]oxy-bis(2,3,4,5,6-pentafluorophenyl)phosphane is sourced from PubChem (CID 10771151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).