[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate

C62H43F3N2O4S — CID 89209160

IUPAC[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2(c3ccc(O)cc3)c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc32)cc1)C(F)(F)F
InChIInChI=1S/C62H43F3N2O4S/c63-62(64,65)72(69,70)71-56-37-29-48(30-38-56)61(47-27-35-55(68)36-28-47)59-41-45(43-21-31-53(32-22-43)66(49-13-5-1-6-14-49)50-15-7-2-8-16-50)25-39-57(59)58-40-26-46(42-60(58)61)44-23-33-54(34-24-44)67(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-42,68H
InChIKeyIMQORWUWKNYXPI-UHFFFAOYSA-N
MW969.10 g/mol
LogP16.26
Rot. Bonds12

About [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate

[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (PubChem CID 89209160) has the molecular formula C62H43F3N2O4S and a molecular weight of 969.10 g/mol. Its IUPAC name is [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
PubChem CID89209160
Molecular FormulaC62H43F3N2O4S
Molecular Weight969.10 g/mol
Exact Mass968.29
IUPAC Name[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2(c3ccc(O)cc3)c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc32)cc1)C(F)(F)F
InChIInChI=1S/C62H43F3N2O4S/c63-62(64,65)72(69,70)71-56-37-29-48(30-38-56)61(47-27-35-55(68)36-28-47)59-41-45(43-21-31-53(32-22-43)66(49-13-5-1-6-14-49)50-15-7-2-8-16-50)25-39-57(59)58-40-26-46(42-60(58)61)44-23-33-54(34-24-44)67(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-42,68H
InChIKeyIMQORWUWKNYXPI-UHFFFAOYSA-N
XLogP16.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.10
LogP ≤ 516.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725
4-[9,9-bis(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]fluoren-2-yl]-N,N-diphenylaniline
CID 130251893
4-[9-(4-methylphenyl)-2-(4-phenyl-N-(4-phenylphenyl)anilino)fluoren-9-yl]phenol
CID 154985556
N-[4-[4-(N-[7,9-diphenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[9-phenyl-9-(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 159808152
9-(4-methylphenyl)-9-phenyl-N-(3-phenylphenyl)-N,7-bis(4-phenylphenyl)fluoren-2-amine
CID 90277842
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 58988737
N-[4-[4-(N-[9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-N-phenyl-9,9-bis(4-prop-2-enoxyphenyl)fluoren-2-amine
CID 146517121
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
4-[2-(4-methylphenyl)-9-phenylfluoren-9-yl]phenol
CID 122651606
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899

Frequently Asked Questions

What is the IUPAC name of [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (CID 89209160) is [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2(c3ccc(O)cc3)c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc32)cc1)C(F)(F)F.
What is the InChIKey of [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is IMQORWUWKNYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43F3N2O4S/c63-62(64,65)72(69,70)71-56-37-29-48(30-38-56)61(47-27-35-55(68)36-28-47)59-41-45(43-21-31-53(32-22-43)66(49-13-5-1-6-14-49)50-15-7-2-8-16-50)25-39-57(59)58-40-26-46(42-60(58)61)44-23-33-54(34-24-44)67(51-17-9-3-10-18-51)52-19-11-4-12-20-52/h1-42,68H.
What are the key properties of [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
[4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 969.10 g/mol, XLogP of 16.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-hydroxyphenyl)-2,7-bis[4-(N-phenylanilino)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89209160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).