2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile

C38H20F3I2N3S2 — CID 137417004

IUPAC2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1c(-c2ccc3sc4c(N(I)c5ccccc5C(F)(F)F)cccc4c3c2)cccc1N(I)c1cccc2c1sc1ccccc12
InChIInChI=1S/C38H20F3I2N3S2/c39-38(40,41)29-12-2-3-13-31(29)46(43)33-16-7-11-26-27-20-22(18-19-35(27)48-37(26)33)23-9-5-14-30(28(23)21-44)45(42)32-15-6-10-25-24-8-1-4-17-34(24)47-36(25)32/h1-20H
InChIKeySMPLQHINOHGJFA-UHFFFAOYSA-N
MW893.53 g/mol
LogP13.96
Rot. Bonds5

About 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile

2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile (PubChem CID 137417004) has the molecular formula C38H20F3I2N3S2 and a molecular weight of 893.53 g/mol. Its IUPAC name is 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
PubChem CID137417004
Molecular FormulaC38H20F3I2N3S2
Molecular Weight893.53 g/mol
Exact Mass892.91
IUPAC Name2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile
SMILESN#Cc1c(-c2ccc3sc4c(N(I)c5ccccc5C(F)(F)F)cccc4c3c2)cccc1N(I)c1cccc2c1sc1ccccc12
InChIInChI=1S/C38H20F3I2N3S2/c39-38(40,41)29-12-2-3-13-31(29)46(43)33-16-7-11-26-27-20-22(18-19-35(27)48-37(26)33)23-9-5-14-30(28(23)21-44)45(42)32-15-6-10-25-24-8-1-4-17-34(24)47-36(25)32/h1-20H
InChIKeySMPLQHINOHGJFA-UHFFFAOYSA-N
XLogP13.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.53
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 146857713
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386766
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644
2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 166567127
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503

Frequently Asked Questions

What is the IUPAC name of 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile?
The IUPAC name of 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile (CID 137417004) is 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile.
What is the SMILES notation for 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile?
The canonical SMILES for 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile is N#Cc1c(-c2ccc3sc4c(N(I)c5ccccc5C(F)(F)F)cccc4c3c2)cccc1N(I)c1cccc2c1sc1ccccc12.
What is the InChIKey of 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile?
The InChIKey is SMPLQHINOHGJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F3I2N3S2/c39-38(40,41)29-12-2-3-13-31(29)46(43)33-16-7-11-26-27-20-22(18-19-35(27)48-37(26)33)23-9-5-14-30(28(23)21-44)45(42)32-15-6-10-25-24-8-1-4-17-34(24)47-36(25)32/h1-20H.
What are the key properties of 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile?
2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile has a molecular weight of 893.53 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibenzothiophen-4-yl(iodo)amino]-6-[6-[N-iodo-2-(trifluoromethyl)anilino]dibenzothiophen-2-yl]benzonitrile is sourced from PubChem (CID 137417004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).