[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C57H37F3N2O4S — CID 153311691

IUPAC[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3ccc4oc5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)cccc21
InChIInChI=1S/C57H37F3N2O4S/c1-56(37-16-5-2-6-17-37)48-25-13-11-23-44(48)54-42(24-15-26-49(54)56)36-28-31-53-46(32-36)47-34-41(66-67(63,64)57(58,59)60)35-52(55(47)65-53)61(38-18-7-3-8-19-38)40-29-30-51-45(33-40)43-22-12-14-27-50(43)62(51)39-20-9-4-10-21-39/h2-35H,1H3
InChIKeyBXVVAMKWWZXGKA-UHFFFAOYSA-N
MW902.99 g/mol
LogP15.38
Rot. Bonds8

About [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311691) has the molecular formula C57H37F3N2O4S and a molecular weight of 902.99 g/mol. Its IUPAC name is [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311691
Molecular FormulaC57H37F3N2O4S
Molecular Weight902.99 g/mol
Exact Mass902.24
IUPAC Name[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3ccc4oc5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)cccc21
InChIInChI=1S/C57H37F3N2O4S/c1-56(37-16-5-2-6-17-37)48-25-13-11-23-44(48)54-42(24-15-26-49(54)56)36-28-31-53-46(32-36)47-34-41(66-67(63,64)57(58,59)60)35-52(55(47)65-53)61(38-18-7-3-8-19-38)40-29-30-51-45(33-40)43-22-12-14-27-50(43)62(51)39-20-9-4-10-21-39/h2-35H,1H3
InChIKeyBXVVAMKWWZXGKA-UHFFFAOYSA-N
XLogP15.38
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.99
LogP ≤ 515.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311691) is [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is CC1(c2ccccc2)c2ccccc2-c2c(-c3ccc4oc5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc(OS(=O)(=O)C(F)(F)F)cc5c4c3)cccc21.
What is the InChIKey of [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is BXVVAMKWWZXGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37F3N2O4S/c1-56(37-16-5-2-6-17-37)48-25-13-11-23-44(48)54-42(24-15-26-49(54)56)36-28-31-53-46(32-36)47-34-41(66-67(63,64)57(58,59)60)35-52(55(47)65-53)61(38-18-7-3-8-19-38)40-29-30-51-45(33-40)43-22-12-14-27-50(43)62(51)39-20-9-4-10-21-39/h2-35H,1H3.
What are the key properties of [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 902.99 g/mol, XLogP of 15.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9-methyl-9-phenylfluoren-4-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).