[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate

C61H38F3N3O4S — CID 58568917

IUPAC[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O4S/c62-61(63,64)72(68,69)71-47-35-33-46(34-36-47)67-57-18-7-3-12-51(57)54-38-41(24-37-58(54)67)39-20-25-42(26-21-39)65(43-27-22-40(23-28-43)48-14-9-15-53-52-13-4-8-19-59(52)70-60(48)53)44-29-31-45(32-30-44)66-55-16-5-1-10-49(55)50-11-2-6-17-56(50)66/h1-38H
InChIKeyULVKXZHJQCZGSR-UHFFFAOYSA-N
MW966.05 g/mol
LogP16.81
Rot. Bonds9

About [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate

[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate (PubChem CID 58568917) has the molecular formula C61H38F3N3O4S and a molecular weight of 966.05 g/mol. Its IUPAC name is [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
PubChem CID58568917
Molecular FormulaC61H38F3N3O4S
Molecular Weight966.05 g/mol
Exact Mass965.25
IUPAC Name[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)ccc32)cc1)C(F)(F)F
InChIInChI=1S/C61H38F3N3O4S/c62-61(63,64)72(68,69)71-47-35-33-46(34-36-47)67-57-18-7-3-12-51(57)54-38-41(24-37-58(54)67)39-20-25-42(26-21-39)65(43-27-22-40(23-28-43)48-14-9-15-53-52-13-4-8-19-59(52)70-60(48)53)44-29-31-45(32-30-44)66-55-16-5-1-10-49(55)50-11-2-6-17-56(50)66/h1-38H
InChIKeyULVKXZHJQCZGSR-UHFFFAOYSA-N
XLogP16.81
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.05
LogP ≤ 516.81
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 [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate (CID 58568917) is [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)ccc32)cc1)C(F)(F)F.
What is the InChIKey of [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ULVKXZHJQCZGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F3N3O4S/c62-61(63,64)72(68,69)71-47-35-33-46(34-36-47)67-57-18-7-3-12-51(57)54-38-41(24-37-58(54)67)39-20-25-42(26-21-39)65(43-27-22-40(23-28-43)48-14-9-15-53-52-13-4-8-19-59(52)70-60(48)53)44-29-31-45(32-30-44)66-55-16-5-1-10-49(55)50-11-2-6-17-56(50)66/h1-38H.
What are the key properties of [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate?
[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 966.05 g/mol, XLogP of 16.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58568917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).