[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate

C54H36F3NO4S — CID 118369371

IUPAC[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4ccc4ccccc45)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc21
InChIInChI=1S/C54H36F3NO4S/c1-53(2)47-16-7-5-12-42(47)43-29-27-38(32-48(43)53)58(37-25-20-35(21-26-37)41-14-9-15-46-44-13-6-8-17-49(44)61-52(41)46)36-23-18-34(19-24-36)39-30-31-50(62-63(59,60)54(55,56)57)51-40-11-4-3-10-33(40)22-28-45(39)51/h3-32H,1-2H3
InChIKeyFQDXEHPKVSQVEO-UHFFFAOYSA-N
MW851.95 g/mol
LogP15.23
Rot. Bonds7

About [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate

[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate (PubChem CID 118369371) has the molecular formula C54H36F3NO4S and a molecular weight of 851.95 g/mol. Its IUPAC name is [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate
PubChem CID118369371
Molecular FormulaC54H36F3NO4S
Molecular Weight851.95 g/mol
Exact Mass851.23
IUPAC Name[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4ccc4ccccc45)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc21
InChIInChI=1S/C54H36F3NO4S/c1-53(2)47-16-7-5-12-42(47)43-29-27-38(32-48(43)53)58(37-25-20-35(21-26-37)41-14-9-15-46-44-13-6-8-17-49(44)61-52(41)46)36-23-18-34(19-24-36)39-30-31-50(62-63(59,60)54(55,56)57)51-40-11-4-3-10-33(40)22-28-45(39)51/h3-32H,1-2H3
InChIKeyFQDXEHPKVSQVEO-UHFFFAOYSA-N
XLogP15.23
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.95
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate (CID 118369371) is [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4ccc4ccccc45)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc21.
What is the InChIKey of [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate?
The InChIKey is FQDXEHPKVSQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F3NO4S/c1-53(2)47-16-7-5-12-42(47)43-29-27-38(32-48(43)53)58(37-25-20-35(21-26-37)41-14-9-15-46-44-13-6-8-17-49(44)61-52(41)46)36-23-18-34(19-24-36)39-30-31-50(62-63(59,60)54(55,56)57)51-40-11-4-3-10-33(40)22-28-45(39)51/h3-32H,1-2H3.
What are the key properties of [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate?
[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate has a molecular weight of 851.95 g/mol, XLogP of 15.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118369371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).