[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate

C57H33F3N2O4S2 — CID 153311591

IUPAC[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3c4ccccc4c(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O4S2/c58-57(59,60)68(63,64)66-37-30-48-49-33-45(44-32-47-40-21-11-13-25-50(40)62(35-17-5-2-6-18-35)54(47)42-23-9-7-19-38(42)44)39-20-8-10-24-43(39)55(49)65-56(48)51(31-37)61(34-15-3-1-4-16-34)36-27-28-53-46(29-36)41-22-12-14-26-52(41)67-53/h1-33H
InChIKeyWDQJQAWXWAKBHE-UHFFFAOYSA-N
MW931.03 g/mol
LogP16.72
Rot. Bonds7

About [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate

[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate (PubChem CID 153311591) has the molecular formula C57H33F3N2O4S2 and a molecular weight of 931.03 g/mol. Its IUPAC name is [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
PubChem CID153311591
Molecular FormulaC57H33F3N2O4S2
Molecular Weight931.03 g/mol
Exact Mass930.18
IUPAC Name[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3c4ccccc4c(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C57H33F3N2O4S2/c58-57(59,60)68(63,64)66-37-30-48-49-33-45(44-32-47-40-21-11-13-25-50(40)62(35-17-5-2-6-18-35)54(47)42-23-9-7-19-38(42)44)39-20-8-10-24-43(39)55(49)65-56(48)51(31-37)61(34-15-3-1-4-16-34)36-27-28-53-46(29-36)41-22-12-14-26-52(41)67-53/h1-33H
InChIKeyWDQJQAWXWAKBHE-UHFFFAOYSA-N
XLogP16.72
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.03
LogP ≤ 516.72
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

[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
[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-2-ylanilino)-8-(11,11-diphenylbenzo[b]fluoren-3-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311563
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311566
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311574
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311578
[8-(9-dibenzothiophen-4-ylcarbazol-1-yl)-4-(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311589
[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

Frequently Asked Questions

What is the IUPAC name of [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The IUPAC name of [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate (CID 153311591) is [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3c4ccccc4c(-c4cc5c6ccccc6n(-c6ccccc6)c5c5ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
The InChIKey is WDQJQAWXWAKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33F3N2O4S2/c58-57(59,60)68(63,64)66-37-30-48-49-33-45(44-32-47-40-21-11-13-25-50(40)62(35-17-5-2-6-18-35)54(47)42-23-9-7-19-38(42)44)39-20-8-10-24-43(39)55(49)65-56(48)51(31-37)61(34-15-3-1-4-16-34)36-27-28-53-46(29-36)41-22-12-14-26-52(41)67-53/h1-33H.
What are the key properties of [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate?
[10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate has a molecular weight of 931.03 g/mol, XLogP of 16.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(N-dibenzothiophen-2-ylanilino)-5-(11-phenylbenzo[a]carbazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).