[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

C51H28F3NO4S3 — CID 153311672

IUPAC[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cc5c6cc7ccccc7cc6oc5c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C51H28F3NO4S3/c52-51(53,54)62(56,57)59-34-26-43-41-23-31(39-28-42-40-22-29-10-4-5-11-30(29)24-45(40)58-49(42)38-16-7-6-14-35(38)39)18-21-47(41)61-50(43)44(27-34)55(32-12-2-1-3-13-32)33-19-20-37-36-15-8-9-17-46(36)60-48(37)25-33/h1-28H
InChIKeyWBCRGEDWVALUHD-UHFFFAOYSA-N
MW871.98 g/mol
LogP15.99
Rot. Bonds6

About [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311672) has the molecular formula C51H28F3NO4S3 and a molecular weight of 871.98 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311672
Molecular FormulaC51H28F3NO4S3
Molecular Weight871.98 g/mol
Exact Mass871.11
IUPAC Name[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cc5c6cc7ccccc7cc6oc5c5ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C51H28F3NO4S3/c52-51(53,54)62(56,57)59-34-26-43-41-23-31(39-28-42-40-22-29-10-4-5-11-30(29)24-45(40)58-49(42)38-16-7-6-14-35(38)39)18-21-47(41)61-50(43)44(27-34)55(32-12-2-1-3-13-32)33-19-20-37-36-15-8-9-17-46(36)60-48(37)25-33/h1-28H
InChIKeyWBCRGEDWVALUHD-UHFFFAOYSA-N
XLogP15.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 515.99
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'}

Analyze [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

6-N-dibenzofuran-1-yl-1-N-dibenzothiophen-1-yl-1-N,6-N-bis(2-fluorophenyl)pyrene-1,6-diamine
CID 89798902
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
CID 90263863
[4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 117976183
8-[(3-fluorophenyl)-(3-methylphenyl)methyl]-9-methyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
CID 132180551
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311562
[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
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311583
[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

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311672) is [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4cc5c6cc7ccccc7cc6oc5c5ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is WBCRGEDWVALUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28F3NO4S3/c52-51(53,54)62(56,57)59-34-26-43-41-23-31(39-28-42-40-22-29-10-4-5-11-30(29)24-45(40)58-49(42)38-16-7-6-14-35(38)39)18-21-47(41)61-50(43)44(27-34)55(32-12-2-1-3-13-32)33-19-20-37-36-15-8-9-17-46(36)60-48(37)25-33/h1-28H.
What are the key properties of [4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzothiophen-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 871.98 g/mol, XLogP of 15.99, 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-(12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).