[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate

C56H37F3N2O4S2 — CID 122634245

IUPAC[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3OS(=O)(=O)C(F)(F)F)c3cccc4ccccc34)cccc21
InChIInChI=1S/C56H37F3N2O4S2/c1-55(2)39-22-8-5-19-36(39)51-40(55)23-12-25-42(51)60(41-24-11-17-34-16-3-4-18-35(34)41)45-28-13-29-46(54(45)65-67(62,63)56(57,58)59)61(43-26-14-31-48-52(43)37-20-6-9-30-47(37)64-48)44-27-15-33-50-53(44)38-21-7-10-32-49(38)66-50/h3-33H,1-2H3
InChIKeyHVKXNDXCWJLMEU-UHFFFAOYSA-N
MW923.05 g/mol
LogP16.58
Rot. Bonds8

About [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate

[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate (PubChem CID 122634245) has the molecular formula C56H37F3N2O4S2 and a molecular weight of 923.05 g/mol. Its IUPAC name is [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate
PubChem CID122634245
Molecular FormulaC56H37F3N2O4S2
Molecular Weight923.05 g/mol
Exact Mass922.21
IUPAC Name[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3OS(=O)(=O)C(F)(F)F)c3cccc4ccccc34)cccc21
InChIInChI=1S/C56H37F3N2O4S2/c1-55(2)39-22-8-5-19-36(39)51-40(55)23-12-25-42(51)60(41-24-11-17-34-16-3-4-18-35(34)41)45-28-13-29-46(54(45)65-67(62,63)56(57,58)59)61(43-26-14-31-48-52(43)37-20-6-9-30-47(37)64-48)44-27-15-33-50-53(44)38-21-7-10-32-49(38)66-50/h3-33H,1-2H3
InChIKeyHVKXNDXCWJLMEU-UHFFFAOYSA-N
XLogP16.58
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.05
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate (CID 122634245) is [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate is CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4cccc5oc6ccccc6c45)c4cccc5sc6ccccc6c45)c3OS(=O)(=O)C(F)(F)F)c3cccc4ccccc34)cccc21.
What is the InChIKey of [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is HVKXNDXCWJLMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37F3N2O4S2/c1-55(2)39-22-8-5-19-36(39)51-40(55)23-12-25-42(51)60(41-24-11-17-34-16-3-4-18-35(34)41)45-28-13-29-46(54(45)65-67(62,63)56(57,58)59)61(43-26-14-31-48-52(43)37-20-6-9-30-47(37)64-48)44-27-15-33-50-53(44)38-21-7-10-32-49(38)66-50/h3-33H,1-2H3.
What are the key properties of [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate?
[2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 923.05 g/mol, XLogP of 16.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dibenzofuran-1-yl(dibenzothiophen-1-yl)amino]-6-[(9,9-dimethylfluoren-4-yl)-naphthalen-1-ylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).