[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane

C60H52F3N3O5S — CID 142310277

IUPAC[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane
SMILESCC.CCC.O=S(=O)(Oc1cc(N(C2=CC=C3c4ccccc4OC3C2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(C6C=CC=CC6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H38F3N3O5S.C3H8.C2H6/c56-55(57,58)67(62,63)66-41-33-47-46-30-38(59(35-14-4-1-5-15-35)39-24-27-43-42-20-10-12-22-48(42)61(49(43)31-39)37-18-8-3-9-19-37)26-29-52(46)65-54(47)50(34-41)60(36-16-6-2-7-17-36)40-25-28-45-44-21-11-13-23-51(44)64-53(45)32-40;1-3-2;1-2/h1-18,20-31,33-34,37,53H,19,32H2;3H2,1-2H3;1-2H3
InChIKeyPFNXGBWFLYBTCT-UHFFFAOYSA-N
MW984.15 g/mol
LogP17.16
Rot. Bonds9

About [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane

[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane (PubChem CID 142310277) has the molecular formula C60H52F3N3O5S and a molecular weight of 984.15 g/mol. Its IUPAC name is [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane.

Molecular Properties

Compound Name[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane
PubChem CID142310277
Molecular FormulaC60H52F3N3O5S
Molecular Weight984.15 g/mol
Exact Mass983.36
IUPAC Name[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane
SMILESCC.CCC.O=S(=O)(Oc1cc(N(C2=CC=C3c4ccccc4OC3C2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(C6C=CC=CC6)c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H38F3N3O5S.C3H8.C2H6/c56-55(57,58)67(62,63)66-41-33-47-46-30-38(59(35-14-4-1-5-15-35)39-24-27-43-42-20-10-12-22-48(42)61(49(43)31-39)37-18-8-3-9-19-37)26-29-52(46)65-54(47)50(34-41)60(36-16-6-2-7-17-36)40-25-28-45-44-21-11-13-23-51(44)64-53(45)32-40;1-3-2;1-2/h1-18,20-31,33-34,37,53H,19,32H2;3H2,1-2H3;1-2H3
InChIKeyPFNXGBWFLYBTCT-UHFFFAOYSA-N
XLogP17.16
TPSA77.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.15
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane?
The IUPAC name of [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane (CID 142310277) is [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane.
What is the SMILES notation for [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane?
The canonical SMILES for [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane is CC.CCC.O=S(=O)(Oc1cc(N(C2=CC=C3c4ccccc4OC3C2)c2ccccc2)c2oc3ccc(N(c4ccccc4)c4ccc5c6ccccc6n(C6C=CC=CC6)c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane?
The InChIKey is PFNXGBWFLYBTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F3N3O5S.C3H8.C2H6/c56-55(57,58)67(62,63)66-41-33-47-46-30-38(59(35-14-4-1-5-15-35)39-24-27-43-42-20-10-12-22-48(42)61(49(43)31-39)37-18-8-3-9-19-37)26-29-52(46)65-54(47)50(34-41)60(36-16-6-2-7-17-36)40-25-28-45-44-21-11-13-23-51(44)64-53(45)32-40;1-3-2;1-2/h1-18,20-31,33-34,37,53H,19,32H2;3H2,1-2H3;1-2H3.
What are the key properties of [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane?
[4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane has a molecular weight of 984.15 g/mol, XLogP of 17.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(4,4a-dihydrodibenzofuran-3-yl)anilino]-8-(N-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate;ethane;propane is sourced from PubChem (CID 142310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).