[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C52H38F3N3O4S — CID 159223204

IUPAC[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESCc1cccc(N(c2cccc(-c3ccccc3)c2)c2ccc3oc4c(N(c5cccnc5)c5ccc6c(c5)-c5ccccc5C6(C)C)cc(OS(=O)(=O)C(F)(F)F)cc4c3c2)c1
InChIInChI=1S/C52H38F3N3O4S/c1-33-12-9-16-36(26-33)57(37-17-10-15-35(27-37)34-13-5-4-6-14-34)38-22-24-49-44(29-38)45-30-41(62-63(59,60)52(53,54)55)31-48(50(45)61-49)58(40-18-11-25-56-32-40)39-21-23-47-43(28-39)42-19-7-8-20-46(42)51(47,2)3/h4-32H,1-3H3
InChIKeyAZUVKLCQEGGLGY-UHFFFAOYSA-N
MW857.95 g/mol
LogP14.43
Rot. Bonds9

About [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 159223204) has the molecular formula C52H38F3N3O4S and a molecular weight of 857.95 g/mol. Its IUPAC name is [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID159223204
Molecular FormulaC52H38F3N3O4S
Molecular Weight857.95 g/mol
Exact Mass857.25
IUPAC Name[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESCc1cccc(N(c2cccc(-c3ccccc3)c2)c2ccc3oc4c(N(c5cccnc5)c5ccc6c(c5)-c5ccccc5C6(C)C)cc(OS(=O)(=O)C(F)(F)F)cc4c3c2)c1
InChIInChI=1S/C52H38F3N3O4S/c1-33-12-9-16-36(26-33)57(37-17-10-15-35(27-37)34-13-5-4-6-14-34)38-22-24-49-44(29-38)45-30-41(62-63(59,60)52(53,54)55)31-48(50(45)61-49)58(40-18-11-25-56-32-40)39-21-23-47-43(28-39)42-19-7-8-20-46(42)51(47,2)3/h4-32H,1-3H3
InChIKeyAZUVKLCQEGGLGY-UHFFFAOYSA-N
XLogP14.43
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.95
LogP ≤ 514.43
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-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 159223204) is [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is Cc1cccc(N(c2cccc(-c3ccccc3)c2)c2ccc3oc4c(N(c5cccnc5)c5ccc6c(c5)-c5ccccc5C6(C)C)cc(OS(=O)(=O)C(F)(F)F)cc4c3c2)c1.
What is the InChIKey of [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is AZUVKLCQEGGLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F3N3O4S/c1-33-12-9-16-36(26-33)57(37-17-10-15-35(27-37)34-13-5-4-6-14-34)38-22-24-49-44(29-38)45-30-41(62-63(59,60)52(53,54)55)31-48(50(45)61-49)58(40-18-11-25-56-32-40)39-21-23-47-43(28-39)42-19-7-8-20-46(42)51(47,2)3/h4-32H,1-3H3.
What are the key properties of [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 857.95 g/mol, XLogP of 14.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9,9-dimethylfluoren-3-yl)-pyridin-3-ylamino]-8-(3-methyl-N-(3-phenylphenyl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159223204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).