(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate

C44H51F2N3O2S3 — CID 172624836

IUPAC(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(C(=O)Oc5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C44H51F2N3O2S3/c1-5-9-12-14-21-48(22-15-13-10-6-2)31-19-17-30(18-20-31)37-25-36-41(52-37)43-40(49(36)28-29(8-4)16-11-7-3)42-38(53-43)26-39(54-42)44(50)51-32-23-34(45)33(27-47)35(46)24-32/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3
InChIKeyWHSOHAFEAGTTHK-UHFFFAOYSA-N
MW788.11 g/mol
LogP14.35
Rot. Bonds20

About (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate

(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate (PubChem CID 172624836) has the molecular formula C44H51F2N3O2S3 and a molecular weight of 788.11 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate
PubChem CID172624836
Molecular FormulaC44H51F2N3O2S3
Molecular Weight788.11 g/mol
Exact Mass787.31
IUPAC Name(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(C(=O)Oc5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C44H51F2N3O2S3/c1-5-9-12-14-21-48(22-15-13-10-6-2)31-19-17-30(18-20-31)37-25-36-41(52-37)43-40(49(36)28-29(8-4)16-11-7-3)42-38(53-43)26-39(54-42)44(50)51-32-23-34(45)33(27-47)35(46)24-32/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3
InChIKeyWHSOHAFEAGTTHK-UHFFFAOYSA-N
XLogP14.35
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.11
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate with MolForge

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Related Compounds

5-[7-Tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophene-2-carbaldehyde
CID 118713193
(E)-3-[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145983223
(4-Cyano-3,5-difluorophenyl) 14-[4-(dihexylamino)phenyl]-3,17-bis(2-ethylhexyl)-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-hexaene-6-carboxylate
CID 172624845
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
(E)-2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 67962214
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 77439238
10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 88533449
(E)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 101900425
Ethyl 6-heptan-4-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
CID 143050878
10-[4-(4-hexoxy-N-[(1Z,3E)-1-hexoxyhexa-1,3,5-trien-3-yl]anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 144118468
(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 155397256
ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohex-2-en-1-yl-5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 157643034

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate (CID 172624836) is (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate is CCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4cc(C(=O)Oc5cc(F)c(C#N)c(F)c5)sc4c2n3CC(CC)CCCC)cc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate?
The InChIKey is WHSOHAFEAGTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F2N3O2S3/c1-5-9-12-14-21-48(22-15-13-10-6-2)31-19-17-30(18-20-31)37-25-36-41(52-37)43-40(49(36)28-29(8-4)16-11-7-3)42-38(53-43)26-39(54-42)44(50)51-32-23-34(45)33(27-47)35(46)24-32/h17-20,23-26,29H,5-16,21-22,28H2,1-4H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate?
(4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate has a molecular weight of 788.11 g/mol, XLogP of 14.35, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 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-pentaene-4-carboxylate is sourced from PubChem (CID 172624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).