[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane

C42H40F16P2 — CID 102074564

IUPAC[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCP(c1ccccc1C)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C42H40F16P2/c1-27-15-5-9-19-31(27)59(32-20-10-6-16-28(32)2)25-13-23-35(43,44)37(47,48)39(51,52)41(55,56)42(57,58)40(53,54)38(49,50)36(45,46)24-14-26-60(33-21-11-7-17-29(33)3)34-22-12-8-18-30(34)4/h5-12,15-22H,13-14,23-26H2,1-4H3
InChIKeyIXHCHARDWUEYMT-UHFFFAOYSA-N
MW910.70 g/mol
LogP13.13
Rot. Bonds19

About [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane

[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane (PubChem CID 102074564) has the molecular formula C42H40F16P2 and a molecular weight of 910.70 g/mol. Its IUPAC name is [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane
PubChem CID102074564
Molecular FormulaC42H40F16P2
Molecular Weight910.70 g/mol
Exact Mass910.23
IUPAC Name[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane
SMILESCc1ccccc1P(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCP(c1ccccc1C)c1ccccc1C)c1ccccc1C
InChIInChI=1S/C42H40F16P2/c1-27-15-5-9-19-31(27)59(32-20-10-6-16-28(32)2)25-13-23-35(43,44)37(47,48)39(51,52)41(55,56)42(57,58)40(53,54)38(49,50)36(45,46)24-14-26-60(33-21-11-7-17-29(33)3)34-22-12-8-18-30(34)4/h5-12,15-22H,13-14,23-26H2,1-4H3
InChIKeyIXHCHARDWUEYMT-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.70
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane?
The IUPAC name of [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane (CID 102074564) is [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane.
What is the SMILES notation for [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane?
The canonical SMILES for [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane is Cc1ccccc1P(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCP(c1ccccc1C)c1ccccc1C)c1ccccc1C.
What is the InChIKey of [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane?
The InChIKey is IXHCHARDWUEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F16P2/c1-27-15-5-9-19-31(27)59(32-20-10-6-16-28(32)2)25-13-23-35(43,44)37(47,48)39(51,52)41(55,56)42(57,58)40(53,54)38(49,50)36(45,46)24-14-26-60(33-21-11-7-17-29(33)3)34-22-12-8-18-30(34)4/h5-12,15-22H,13-14,23-26H2,1-4H3.
What are the key properties of [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane?
[14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane has a molecular weight of 910.70 g/mol, XLogP of 13.13, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [14-bis(2-methylphenyl)phosphanyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluorotetradecyl]-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 102074564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).