(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

C54H68F2N4O2S3 — CID 172624845

IUPAC(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
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4c5sc(C(=O)Oc6cc(F)c(C#N)c(F)c6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C54H68F2N4O2S3/c1-7-13-17-19-27-58(28-20-18-14-8-2)39-25-23-38(24-26-39)46-31-44-50(63-46)52-48(59(44)34-36(11-5)21-15-9-3)49-53(65-52)51-45(60(49)35-37(12-6)22-16-10-4)32-47(64-51)54(61)62-40-29-42(55)41(33-57)43(56)30-40/h23-26,29-32,36-37H,7-22,27-28,34-35H2,1-6H3
InChIKeyIOCPWCGCWZOIJY-UHFFFAOYSA-N
MW939.36 g/mol
LogP17.52
Rot. Bonds26

About (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

(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 (PubChem CID 172624845) has the molecular formula C54H68F2N4O2S3 and a molecular weight of 939.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172624845
Molecular FormulaC54H68F2N4O2S3
Molecular Weight939.36 g/mol
Exact Mass938.45
IUPAC Name(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
SMILESCCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4c5sc(C(=O)Oc6cc(F)c(C#N)c(F)c6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1
InChIInChI=1S/C54H68F2N4O2S3/c1-7-13-17-19-27-58(28-20-18-14-8-2)39-25-23-38(24-26-39)46-31-44-50(63-46)52-48(59(44)34-36(11-5)21-15-9-3)49-53(65-52)51-45(60(49)35-37(12-6)22-16-10-4)32-47(64-51)54(61)62-40-29-42(55)41(33-57)43(56)30-40/h23-26,29-32,36-37H,7-22,27-28,34-35H2,1-6H3
InChIKeyIOCPWCGCWZOIJY-UHFFFAOYSA-N
XLogP17.52
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.36
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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) 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 with MolForge

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Related Compounds

(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
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
Ethyl 6-cyclohex-2-en-1-yl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate;ethyl 6-cyclohexyl-4-methyl-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylate
CID 162179036
(Z)-2-cyano-3-[14-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-3,17-dihexyl-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]prop-2-enoic acid
CID 177617760

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCN(CCCCCC)c1ccc(-c2cc3c(s2)c2sc4c5sc(C(=O)Oc6cc(F)c(C#N)c(F)c6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1.
What is the InChIKey of (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?
The InChIKey is IOCPWCGCWZOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68F2N4O2S3/c1-7-13-17-19-27-58(28-20-18-14-8-2)39-25-23-38(24-26-39)46-31-44-50(63-46)52-48(59(44)34-36(11-5)21-15-9-3)49-53(65-52)51-45(60(49)35-37(12-6)22-16-10-4)32-47(64-51)54(61)62-40-29-42(55)41(33-57)43(56)30-40/h23-26,29-32,36-37H,7-22,27-28,34-35H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 939.36 g/mol, XLogP of 17.52, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172624845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).