[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate

C55H33F3N2O4S — CID 153311596

IUPAC[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3ccccc3c2)c2oc3c4ccccc4c(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H33F3N2O4S/c56-55(57,58)65(61,62)64-42-31-48-49-33-45(38-24-26-50-46(29-38)47-28-36-15-9-10-16-37(36)30-51(47)60(50)40-19-5-2-6-20-40)43-21-11-12-22-44(43)53(49)63-54(48)52(32-42)59(39-17-3-1-4-18-39)41-25-23-34-13-7-8-14-35(34)27-41/h1-33H
InChIKeyICJOHZVFWQCJJJ-UHFFFAOYSA-N
MW874.94 g/mol
LogP15.51
Rot. Bonds7

About [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate

[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate (PubChem CID 153311596) has the molecular formula C55H33F3N2O4S and a molecular weight of 874.94 g/mol. Its IUPAC name is [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
PubChem CID153311596
Molecular FormulaC55H33F3N2O4S
Molecular Weight874.94 g/mol
Exact Mass874.21
IUPAC Name[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3ccccc3c2)c2oc3c4ccccc4c(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H33F3N2O4S/c56-55(57,58)65(61,62)64-42-31-48-49-33-45(38-24-26-50-46(29-38)47-28-36-15-9-10-16-37(36)30-51(47)60(50)40-19-5-2-6-20-40)43-21-11-12-22-44(43)53(49)63-54(48)52(32-42)59(39-17-3-1-4-18-39)41-25-23-34-13-7-8-14-35(34)27-41/h1-33H
InChIKeyICJOHZVFWQCJJJ-UHFFFAOYSA-N
XLogP15.51
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.94
LogP ≤ 515.51
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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Related Compounds

[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
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
N-naphthalen-2-yl-5-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 176796157
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159227011
N-phenanthren-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 167278254
N-(4-phenanthren-9-ylphenyl)-10-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-amine
CID 167277934
N-phenanthren-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-amine
CID 167278199
N-phenanthren-3-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 168809606
N,5-diphenyl-N-[4-[4-(N-(5-phenylbenzo[b]carbazol-9-yl)anilino)phenyl]phenyl]benzo[b]carbazol-8-amine
CID 175613227
N-[4-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118103057
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
N-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-phenyl-3-(9-phenylcarbazol-3-yl)aniline
CID 155318425

Frequently Asked Questions

What is the IUPAC name of [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The IUPAC name of [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate (CID 153311596) is [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3ccccc3c2)c2oc3c4ccccc4c(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccccc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The InChIKey is ICJOHZVFWQCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33F3N2O4S/c56-55(57,58)65(61,62)64-42-31-48-49-33-45(38-24-26-50-46(29-38)47-28-36-15-9-10-16-37(36)30-51(47)60(50)40-19-5-2-6-20-40)43-21-11-12-22-44(43)53(49)63-54(48)52(32-42)59(39-17-3-1-4-18-39)41-25-23-34-13-7-8-14-35(34)27-41/h1-33H.
What are the key properties of [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
[10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate has a molecular weight of 874.94 g/mol, XLogP of 15.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(N-naphthalen-2-ylanilino)-5-(5-phenylbenzo[b]carbazol-2-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).