4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol

C47H26F36O2 — CID 171920650

IUPAC4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
SMILESOc1ccc(C2(c3ccc(O)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)c3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C47H26F36O2/c48-31(49,36(56,57)40(64,65)44(72,73)74)13-1-3-19-15-21(7-11-29(19)84)33(22-8-12-30(85)20(16-22)4-2-14-32(50,51)37(58,59)41(66,67)45(75,76)77)27-17-23(34(52,53)38(60,61)42(68,69)46(78,79)80)5-9-25(27)26-10-6-24(18-28(26)33)35(54,55)39(62,63)43(70,71)47(81,82)83/h5-12,15-18,84-85H,1-4,13-14H2
InChIKeyHWKSTTWIGRVZSE-UHFFFAOYSA-N
MW1306.65 g/mol
LogP18.89
Rot. Bonds20

About 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol

4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol (PubChem CID 171920650) has the molecular formula C47H26F36O2 and a molecular weight of 1306.65 g/mol. Its IUPAC name is 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol.

Molecular Properties

Compound Name4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
PubChem CID171920650
Molecular FormulaC47H26F36O2
Molecular Weight1306.65 g/mol
Exact Mass1306.14
IUPAC Name4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol
SMILESOc1ccc(C2(c3ccc(O)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)c3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C47H26F36O2/c48-31(49,36(56,57)40(64,65)44(72,73)74)13-1-3-19-15-21(7-11-29(19)84)33(22-8-12-30(85)20(16-22)4-2-14-32(50,51)37(58,59)41(66,67)45(75,76)77)27-17-23(34(52,53)38(60,61)42(68,69)46(78,79)80)5-9-25(27)26-10-6-24(18-28(26)33)35(54,55)39(62,63)43(70,71)47(81,82)83/h5-12,15-18,84-85H,1-4,13-14H2
InChIKeyHWKSTTWIGRVZSE-UHFFFAOYSA-N
XLogP18.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.65
LogP ≤ 518.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The IUPAC name of 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol (CID 171920650) is 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol.
What is the SMILES notation for 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The canonical SMILES for 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol is Oc1ccc(C2(c3ccc(O)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3)c3cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3-c3ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc32)cc1CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
The InChIKey is HWKSTTWIGRVZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F36O2/c48-31(49,36(56,57)40(64,65)44(72,73)74)13-1-3-19-15-21(7-11-29(19)84)33(22-8-12-30(85)20(16-22)4-2-14-32(50,51)37(58,59)41(66,67)45(75,76)77)27-17-23(34(52,53)38(60,61)42(68,69)46(78,79)80)5-9-25(27)26-10-6-24(18-28(26)33)35(54,55)39(62,63)43(70,71)47(81,82)83/h5-12,15-18,84-85H,1-4,13-14H2.
What are the key properties of 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol?
4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol has a molecular weight of 1306.65 g/mol, XLogP of 18.89, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[4-hydroxy-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]-2,7-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluoren-9-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenol is sourced from PubChem (CID 171920650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).