4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol

C39H28F18O2 — CID 171920648

IUPAC4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1
InChIInChI=1S/C39H28F18O2/c40-31(41,34(44,45)36(48,49)38(52,53)54)17-1-3-21-5-15-27-28-16-6-22(4-2-18-32(42,43)35(46,47)37(50,51)39(55,56)57)20-30(28)33(29(27)19-21,23-7-11-25(58)12-8-23)24-9-13-26(59)14-10-24/h5-16,19-20,58-59H,1-4,17-18H2
InChIKeyLHXWFGVPBNIKTR-UHFFFAOYSA-N
MW870.61 g/mol
LogP13.04
Rot. Bonds14

About 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol

4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol (PubChem CID 171920648) has the molecular formula C39H28F18O2 and a molecular weight of 870.61 g/mol. Its IUPAC name is 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol.

Molecular Properties

Compound Name4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol
PubChem CID171920648
Molecular FormulaC39H28F18O2
Molecular Weight870.61 g/mol
Exact Mass870.18
IUPAC Name4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1
InChIInChI=1S/C39H28F18O2/c40-31(41,34(44,45)36(48,49)38(52,53)54)17-1-3-21-5-15-27-28-16-6-22(4-2-18-32(42,43)35(46,47)37(50,51)39(55,56)57)20-30(28)33(29(27)19-21,23-7-11-25(58)12-8-23)24-9-13-26(59)14-10-24/h5-16,19-20,58-59H,1-4,17-18H2
InChIKeyLHXWFGVPBNIKTR-UHFFFAOYSA-N
XLogP13.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.61
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol?
The IUPAC name of 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol (CID 171920648) is 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol.
What is the SMILES notation for 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol?
The canonical SMILES for 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol is Oc1ccc(C2(c3ccc(O)cc3)c3cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1.
What is the InChIKey of 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol?
The InChIKey is LHXWFGVPBNIKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F18O2/c40-31(41,34(44,45)36(48,49)38(52,53)54)17-1-3-21-5-15-27-28-16-6-22(4-2-18-32(42,43)35(46,47)37(50,51)39(55,56)57)20-30(28)33(29(27)19-21,23-7-11-25(58)12-8-23)24-9-13-26(59)14-10-24/h5-16,19-20,58-59H,1-4,17-18H2.
What are the key properties of 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol?
4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol has a molecular weight of 870.61 g/mol, XLogP of 13.04, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-hydroxyphenyl)-2,7-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)fluoren-9-yl]phenol is sourced from PubChem (CID 171920648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).