3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C67H43F4N3S3 — CID 139441878

IUPAC3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(C)c1ccccc1N(c1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c1-c1cccc2sc3ccccc3c12)C(C)F
InChIInChI=1S/C67H43F4N3S3/c1-37(2)40-17-4-9-25-50(40)73(38(3)68)65-49(36-72)66(74-51-26-10-5-18-41(51)48-35-39(67(69,70)71)33-34-52(48)74)64(47-24-16-32-58-61(47)44-21-8-13-29-55(44)77-58)62(45-22-14-30-56-59(45)42-19-6-11-27-53(42)75-56)63(65)46-23-15-31-57-60(46)43-20-7-12-28-54(43)76-57/h4-35,37-38H,1-3H3
InChIKeyXAJFUDSEGMWNDN-UHFFFAOYSA-N
MW1062.30 g/mol
LogP21.36
Rot. Bonds8

About 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 139441878) has the molecular formula C67H43F4N3S3 and a molecular weight of 1062.30 g/mol. Its IUPAC name is 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID139441878
Molecular FormulaC67H43F4N3S3
Molecular Weight1062.30 g/mol
Exact Mass1061.26
IUPAC Name3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCC(C)c1ccccc1N(c1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c1-c1cccc2sc3ccccc3c12)C(C)F
InChIInChI=1S/C67H43F4N3S3/c1-37(2)40-17-4-9-25-50(40)73(38(3)68)65-49(36-72)66(74-51-26-10-5-18-41(51)48-35-39(67(69,70)71)33-34-52(48)74)64(47-24-16-32-58-61(47)44-21-8-13-29-55(44)77-58)62(45-22-14-30-56-59(45)42-19-6-11-27-53(42)75-56)63(65)46-23-15-31-57-60(46)43-20-7-12-28-54(43)76-57/h4-35,37-38H,1-3H3
InChIKeyXAJFUDSEGMWNDN-UHFFFAOYSA-N
XLogP21.36
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.30
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 139441878) is 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is CC(C)c1ccccc1N(c1c(C#N)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c1-c1cccc2sc3ccccc3c12)C(C)F.
What is the InChIKey of 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is XAJFUDSEGMWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43F4N3S3/c1-37(2)40-17-4-9-25-50(40)73(38(3)68)65-49(36-72)66(74-51-26-10-5-18-41(51)48-35-39(67(69,70)71)33-34-52(48)74)64(47-24-16-32-58-61(47)44-21-8-13-29-55(44)77-58)62(45-22-14-30-56-59(45)42-19-6-11-27-53(42)75-56)63(65)46-23-15-31-57-60(46)43-20-7-12-28-54(43)76-57/h4-35,37-38H,1-3H3.
What are the key properties of 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1062.30 g/mol, XLogP of 21.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(dibenzothiophen-1-yl)-2-[N-(1-fluoroethyl)-2-propan-2-ylanilino]-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 139441878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).