4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline

C82H96N6O4S4 — CID 139250058

IUPAC4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1
InChIInChI=1S/C82H96N6O4S4/c1-5-9-13-17-21-25-57-89-69-45-37-65(38-46-69)87(66-39-47-70(48-40-66)90-58-26-22-18-14-10-6-2)63-33-29-61(30-34-63)73-53-55-75(93-73)77-79-81(85-95-83-79)78(82-80(77)84-96-86-82)76-56-54-74(94-76)62-31-35-64(36-32-62)88(67-41-49-71(50-42-67)91-59-27-23-19-15-11-7-3)68-43-51-72(52-44-68)92-60-28-24-20-16-12-8-4/h29-56H,5-28,57-60H2,1-4H3
InChIKeyJCHRMUKTDFZGFB-UHFFFAOYSA-N
MW1357.98 g/mol
LogP27.11
Rot. Bonds42

About 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline

4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline (PubChem CID 139250058) has the molecular formula C82H96N6O4S4 and a molecular weight of 1357.98 g/mol. Its IUPAC name is 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline.

Molecular Properties

Compound Name4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline
PubChem CID139250058
Molecular FormulaC82H96N6O4S4
Molecular Weight1357.98 g/mol
Exact Mass1356.64
IUPAC Name4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1
InChIInChI=1S/C82H96N6O4S4/c1-5-9-13-17-21-25-57-89-69-45-37-65(38-46-69)87(66-39-47-70(48-40-66)90-58-26-22-18-14-10-6-2)63-33-29-61(30-34-63)73-53-55-75(93-73)77-79-81(85-95-83-79)78(82-80(77)84-96-86-82)76-56-54-74(94-76)62-31-35-64(36-32-62)88(67-41-49-71(50-42-67)91-59-27-23-19-15-11-7-3)68-43-51-72(52-44-68)92-60-28-24-20-16-12-8-4/h29-56H,5-28,57-60H2,1-4H3
InChIKeyJCHRMUKTDFZGFB-UHFFFAOYSA-N
XLogP27.11
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.98
LogP ≤ 527.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline?
The IUPAC name of 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline (CID 139250058) is 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline.
What is the SMILES notation for 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline?
The canonical SMILES for 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccc(OCCCCCCCC)cc8)c8ccc(OCCCCCCCC)cc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1.
What is the InChIKey of 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline?
The InChIKey is JCHRMUKTDFZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H96N6O4S4/c1-5-9-13-17-21-25-57-89-69-45-37-65(38-46-69)87(66-39-47-70(48-40-66)90-58-26-22-18-14-10-6-2)63-33-29-61(30-34-63)73-53-55-75(93-73)77-79-81(85-95-83-79)78(82-80(77)84-96-86-82)76-56-54-74(94-76)62-31-35-64(36-32-62)88(67-41-49-71(50-42-67)91-59-27-23-19-15-11-7-3)68-43-51-72(52-44-68)92-60-28-24-20-16-12-8-4/h29-56H,5-28,57-60H2,1-4H3.
What are the key properties of 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline?
4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline has a molecular weight of 1357.98 g/mol, XLogP of 27.11, 42 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[8-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-N,N-bis(4-octoxyphenyl)aniline is sourced from PubChem (CID 139250058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).