2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]

C41H21F12OP — CID 88865297

IUPAC2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]
SMILESO=P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C41H21F12OP/c42-38(43,44)22-15-23(39(45,46)47)18-27(17-22)55(54,28-19-24(40(48,49)50)16-25(20-28)41(51,52)53)26-13-14-32-31-9-3-6-12-35(31)37(36(32)21-26)33-10-4-1-7-29(33)30-8-2-5-11-34(30)37/h1-21H
InChIKeyMCTYSMHULFCMAO-UHFFFAOYSA-N
MW788.57 g/mol
LogP11.74
Rot. Bonds3

About 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]

2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene] (PubChem CID 88865297) has the molecular formula C41H21F12OP and a molecular weight of 788.57 g/mol. Its IUPAC name is 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]
PubChem CID88865297
Molecular FormulaC41H21F12OP
Molecular Weight788.57 g/mol
Exact Mass788.11
IUPAC Name2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]
SMILESO=P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C41H21F12OP/c42-38(43,44)22-15-23(39(45,46)47)18-27(17-22)55(54,28-19-24(40(48,49)50)16-25(20-28)41(51,52)53)26-13-14-32-31-9-3-6-12-35(31)37(36(32)21-26)33-10-4-1-7-29(33)30-8-2-5-11-34(30)37/h1-21H
InChIKeyMCTYSMHULFCMAO-UHFFFAOYSA-N
XLogP11.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.57
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
CID 176589935
2'-diphenylphosphoryl-4'-methyl-9,9'-spirobi[fluorene]
CID 123272596
2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(trifluoromethyl)pyrimidine
CID 88890948
7-[phenyl(spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phosphoryl]spiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 129311396
2,7-bis(trifluoromethyl)spiro[fluorene-9,9'-xanthene]
CID 118965533
2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]
CID 134550611
2-bis[4-(trifluoromethyl)phenyl]phosphoryltriphenylene
CID 88865311
3-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-ol
CID 146367956
tetrakis(9,9'-spirobi[fluorene]-2-yl)silane
CID 21032480
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
bis(9,9-diphenylfluoren-2-yl)-methylidene-phenyl-λ5-phosphane
CID 158054425
17-di(spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yl)phosphorylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 126682616

Frequently Asked Questions

What is the IUPAC name of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]?
The IUPAC name of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene] (CID 88865297) is 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene].
What is the SMILES notation for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]?
The canonical SMILES for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene] is O=P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]?
The InChIKey is MCTYSMHULFCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21F12OP/c42-38(43,44)22-15-23(39(45,46)47)18-27(17-22)55(54,28-19-24(40(48,49)50)16-25(20-28)41(51,52)53)26-13-14-32-31-9-3-6-12-35(31)37(36(32)21-26)33-10-4-1-7-29(33)30-8-2-5-11-34(30)37/h1-21H.
What are the key properties of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene]?
2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene] has a molecular weight of 788.57 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl-9,9'-spirobi[fluorene] is sourced from PubChem (CID 88865297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).