[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C53H33F3N2O4S2 — CID 142310323

IUPAC[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(n(-c5ccccc5)c3c2)C=CCC4)c2oc3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C53H33F3N2O4S2/c54-53(55,56)64(59,60)62-38-30-45-43-27-33(34-21-26-50-44(28-34)42-23-19-32-11-7-8-16-39(32)52(42)63-50)20-25-49(43)61-51(45)48(31-38)57(35-12-3-1-4-13-35)37-22-24-41-40-17-9-10-18-46(40)58(47(41)29-37)36-14-5-2-6-15-36/h1-8,10-16,18-31H,9,17H2
InChIKeyHUOTUIQNLHZCQK-UHFFFAOYSA-N
MW882.99 g/mol
LogP15.38
Rot. Bonds7

About [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 142310323) has the molecular formula C53H33F3N2O4S2 and a molecular weight of 882.99 g/mol. Its IUPAC name is [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID142310323
Molecular FormulaC53H33F3N2O4S2
Molecular Weight882.99 g/mol
Exact Mass882.18
IUPAC Name[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(n(-c5ccccc5)c3c2)C=CCC4)c2oc3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C53H33F3N2O4S2/c54-53(55,56)64(59,60)62-38-30-45-43-27-33(34-21-26-50-44(28-34)42-23-19-32-11-7-8-16-39(32)52(42)63-50)20-25-49(43)61-51(45)48(31-38)57(35-12-3-1-4-13-35)37-22-24-41-40-17-9-10-18-46(40)58(47(41)29-37)36-14-5-2-6-15-36/h1-8,10-16,18-31H,9,17H2
InChIKeyHUOTUIQNLHZCQK-UHFFFAOYSA-N
XLogP15.38
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.99
LogP ≤ 515.38
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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Related Compounds

21-Phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 134232976
[10-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 142310341
[8-(9-methyl-9-phenylfluoren-3-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311561
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311562
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311574
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311589
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311591
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
CID 153311596
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311599
[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311602
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311612

Frequently Asked Questions

What is the IUPAC name of [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 142310323) is [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c4c(n(-c5ccccc5)c3c2)C=CCC4)c2oc3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is HUOTUIQNLHZCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N2O4S2/c54-53(55,56)64(59,60)62-38-30-45-43-27-33(34-21-26-50-44(28-34)42-23-19-32-11-7-8-16-39(32)52(42)63-50)20-25-49(43)61-51(45)48(31-38)57(35-12-3-1-4-13-35)37-22-24-41-40-17-9-10-18-46(40)58(47(41)29-37)36-14-5-2-6-15-36/h1-8,10-16,18-31H,9,17H2.
What are the key properties of [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 882.99 g/mol, XLogP of 15.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-naphtho[1,2-b][1]benzothiol-8-yl-4-(N-(9-phenyl-5,6-dihydrocarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).