4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile

C43H51F2N3S3 — CID 172624849

IUPAC4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(-c5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C43H51F2N3S3/c1-5-9-12-14-21-47(22-15-13-10-6-2)32-19-17-30(18-20-32)37-25-36-41(49-37)43-40(48(36)28-29(8-4)16-11-7-3)42-39(51-43)26-38(50-42)31-23-34(44)33(27-46)35(45)24-31/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3
InChIKeyIQWCUZJWSCAAFT-UHFFFAOYSA-N
MW744.10 g/mol
LogP14.80
Rot. Bonds19

About 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile

4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile (PubChem CID 172624849) has the molecular formula C43H51F2N3S3 and a molecular weight of 744.10 g/mol. Its IUPAC name is 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile
PubChem CID172624849
Molecular FormulaC43H51F2N3S3
Molecular Weight744.10 g/mol
Exact Mass743.32
IUPAC Name4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(-c5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C43H51F2N3S3/c1-5-9-12-14-21-47(22-15-13-10-6-2)32-19-17-30(18-20-32)37-25-36-41(49-37)43-40(48(36)28-29(8-4)16-11-7-3)42-39(51-43)26-38(50-42)31-23-34(44)33(27-46)35(45)24-31/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3
InChIKeyIQWCUZJWSCAAFT-UHFFFAOYSA-N
XLogP14.80
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.10
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

2-[[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 118713191
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
4-[4-difluoroboranyl-5-[(1E)-1-[2-[4-(dimethylamino)phenyl]thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-2-yl]-N,N-dimethylaniline
CID 139258908
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 57857245
(Z)-3-[3-fluoro-4-[10-[2-fluoro-4-(2-methylprop-1-enyl)phenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-methylprop-2-enenitrile
CID 70652617
(E)-3-[5-[10-[5-[(Z)-1-cyano-3,3-difluoro-1-isocyanobut-1-en-2-yl]thiophen-2-yl]-5,7,9-trimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-4,4-difluoro-2-isocyanopent-2-enenitrile
CID 88557071
2-[[4-[10-[4-(2,2-Dicyanoethenyl)-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 89672010
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203
4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
CID 122494945
4-[(Z)-1-[14-[(Z)-2-(2-cyano-3,5,6-trifluoro-4-methanimidoylphenyl)-3-iminoprop-1-enyl]-3,17-di(propan-2-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-iminoprop-1-en-2-yl]-2,3,6-trifluoro-5-methanimidoylbenzonitrile
CID 122494947
(Z)-3-[4-[10-[4-[(E)-2-cyano-2-isocyanoethenyl]-2-fluorophenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-isocyanoprop-2-enenitrile
CID 123358191
3-[4-[10-[4-(2-Cyanoprop-1-enyl)-2-fluorophenyl]-7-ethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]-2-methylprop-2-enenitrile
CID 123942444

Frequently Asked Questions

What is the IUPAC name of 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile (CID 172624849) is 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile is CCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(-c5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1.
What is the InChIKey of 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile?
The InChIKey is IQWCUZJWSCAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F2N3S3/c1-5-9-12-14-21-47(22-15-13-10-6-2)32-19-17-30(18-20-32)37-25-36-41(49-37)43-40(48(36)28-29(8-4)16-11-7-3)42-39(51-43)26-38(50-42)31-23-34(44)33(27-46)35(45)24-31/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3.
What are the key properties of 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile?
4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile has a molecular weight of 744.10 g/mol, XLogP of 14.80, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[4-(dihexylamino)phenyl]-14-(2-ethylhexyl)-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 172624849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).