[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate

C54H32F3NO4S — CID 153311570

IUPAC[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C54c5ccccc5-c5ccccc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C54H32F3NO4S/c55-54(56,57)63(59,60)62-38-31-43-42-29-35(25-28-50(42)61-52(43)49(32-38)58(36-14-3-1-4-15-36)37-16-5-2-6-17-37)34-24-26-47-44(30-34)51-39-18-8-7-13-33(39)23-27-48(51)53(47)45-21-11-9-19-40(45)41-20-10-12-22-46(41)53/h1-32H
InChIKeyYLOJEKOUCPWQOK-UHFFFAOYSA-N
MW847.91 g/mol
LogP14.45
Rot. Bonds6

About [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311570) has the molecular formula C54H32F3NO4S and a molecular weight of 847.91 g/mol. Its IUPAC name is [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311570
Molecular FormulaC54H32F3NO4S
Molecular Weight847.91 g/mol
Exact Mass847.20
IUPAC Name[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C54c5ccccc5-c5ccccc54)cc3c2c1)C(F)(F)F
InChIInChI=1S/C54H32F3NO4S/c55-54(56,57)63(59,60)62-38-31-43-42-29-35(25-28-50(42)61-52(43)49(32-38)58(36-14-3-1-4-15-36)37-16-5-2-6-17-37)34-24-26-47-44(30-34)51-39-18-8-7-13-33(39)23-27-48(51)53(47)45-21-11-9-19-40(45)41-20-10-12-22-46(41)53/h1-32H
InChIKeyYLOJEKOUCPWQOK-UHFFFAOYSA-N
XLogP14.45
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.91
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-8-N-(4-methylphenyl)-2-N-[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
CID 90139821
3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N-(4-methylphenyl)-9-N-[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
CID 90139878
7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(4-fluorophenyl)-12,12-diphenylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140286
7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N-(4-methylphenyl)-17-N-[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90140428
3-N,9-N-di(dibenzofuran-4-yl)-11,11-dimethyl-3-N,9-N-bis[4-(trifluoromethyl)phenyl]benzo[a]fluorene-3,9-diamine
CID 90142416
7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethyl-7-N,17-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90142418
2-N,8-N-di(dibenzofuran-4-yl)-11,11-dimethyl-2-N,8-N-bis[4-(trifluoromethyl)phenyl]benzo[b]fluorene-2,8-diamine
CID 90142421
[1-[4-(4-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenanthren-4-yl] trifluoromethanesulfonate
CID 118369371
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260398
[6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate
CID 121373755
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 121477134
4-N',4-N',7-N',7-N'-tetrakis(4-tert-butylphenyl)-2-fluorospiro[fluorene-9,12'-fluoreno[2,1-b][1]benzofuran]-4',7'-diamine
CID 124096387

Frequently Asked Questions

What is the IUPAC name of [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311570) is [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2oc3ccc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C54c5ccccc5-c5ccccc54)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is YLOJEKOUCPWQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F3NO4S/c55-54(56,57)63(59,60)62-38-31-43-42-29-35(25-28-50(42)61-52(43)49(32-38)58(36-14-3-1-4-15-36)37-16-5-2-6-17-37)34-24-26-47-44(30-34)51-39-18-8-7-13-33(39)23-27-48(51)53(47)45-21-11-9-19-40(45)41-20-10-12-22-46(41)53/h1-32H.
What are the key properties of [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 847.91 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-phenylanilino)-8-spiro[benzo[c]fluorene-7,9'-fluorene]-10-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).