[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate

C47H26F3NO4S3 — CID 153311684

IUPAC[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C47H26F3NO4S3/c48-47(49,50)58(52,53)55-33-25-39-36-20-29(30-15-19-43-37(22-30)38-21-27-8-4-5-9-28(27)23-44(38)57-43)14-18-41(36)54-46(39)40(26-33)51(31-10-2-1-3-11-31)32-16-17-35-34-12-6-7-13-42(34)56-45(35)24-32/h1-26H
InChIKeyKFVWZLDYTBJPMH-UHFFFAOYSA-N
MW821.92 g/mol
LogP14.84
Rot. Bonds6

About [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311684) has the molecular formula C47H26F3NO4S3 and a molecular weight of 821.92 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311684
Molecular FormulaC47H26F3NO4S3
Molecular Weight821.92 g/mol
Exact Mass821.10
IUPAC Name[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C47H26F3NO4S3/c48-47(49,50)58(52,53)55-33-25-39-36-20-29(30-15-19-43-37(22-30)38-21-27-8-4-5-9-28(27)23-44(38)57-43)14-18-41(36)54-46(39)40(26-33)51(31-10-2-1-3-11-31)32-16-17-35-34-12-6-7-13-42(34)56-45(35)24-32/h1-26H
InChIKeyKFVWZLDYTBJPMH-UHFFFAOYSA-N
XLogP14.84
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.92
LogP ≤ 514.84
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

5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
CID 90263548
N-(4-fluorophenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263569
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-yl)dibenzofuran-4-amine
CID 90263637
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263667
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-4-amine
CID 90263752
9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263814
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-bis(4-fluorophenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 90263833
18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[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 121260031
18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[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 121260055
18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[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 121260059
18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-thiapentacyclo[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 121260099
N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 121260151

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311684) is [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is KFVWZLDYTBJPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F3NO4S3/c48-47(49,50)58(52,53)55-33-25-39-36-20-29(30-15-19-43-37(22-30)38-21-27-8-4-5-9-28(27)23-44(38)57-43)14-18-41(36)54-46(39)40(26-33)51(31-10-2-1-3-11-31)32-16-17-35-34-12-6-7-13-42(34)56-45(35)24-32/h1-26H.
What are the key properties of [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 821.92 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).