diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate

C71H76N6O8S2 — CID 177416963

IUPACdiethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCCCCCC1(CCCCCC)c2cc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)cc21
InChIInChI=1S/C71H76N6O8S2/c1-7-13-15-23-41-71(42-24-16-14-8-2)57-43-53(76(49-25-19-17-20-26-49)51-33-29-47(30-34-51)45-74-65-61(69(80)84-11-5)59(63(72)86-65)67(78)82-9-3)37-39-55(57)56-40-38-54(44-58(56)71)77(50-27-21-18-22-28-50)52-35-31-48(32-36-52)46-75-66-62(70(81)85-12-6)60(64(73)87-66)68(79)83-10-4/h17-22,25-40,43-46H,7-16,23-24,41-42,72-73H2,1-6H3/b74-45+,75-46+
InChIKeyCRMLLGBISJNQPR-GUZWWCLSSA-N
MW1205.56 g/mol
LogP18.33
Rot. Bonds28

About diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate

diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 177416963) has the molecular formula C71H76N6O8S2 and a molecular weight of 1205.56 g/mol. Its IUPAC name is diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID177416963
Molecular FormulaC71H76N6O8S2
Molecular Weight1205.56 g/mol
Exact Mass1204.52
IUPAC Namediethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCCCCCC1(CCCCCC)c2cc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)cc21
InChIInChI=1S/C71H76N6O8S2/c1-7-13-15-23-41-71(42-24-16-14-8-2)57-43-53(76(49-25-19-17-20-26-49)51-33-29-47(30-34-51)45-74-65-61(69(80)84-11-5)59(63(72)86-65)67(78)82-9-3)37-39-55(57)56-40-38-54(44-58(56)71)77(50-27-21-18-22-28-50)52-35-31-48(32-36-52)46-75-66-62(70(81)85-12-6)60(64(73)87-66)68(79)83-10-4/h17-22,25-40,43-46H,7-16,23-24,41-42,72-73H2,1-6H3/b74-45+,75-46+
InChIKeyCRMLLGBISJNQPR-GUZWWCLSSA-N
XLogP18.33
TPSA188.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.56
LogP ≤ 518.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate with MolForge

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Related Compounds

9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
9,9-dihexyl-N,N-diphenyl-7-[(E)-2-pyridin-4-ylethenyl]fluoren-2-amine
CID 102507465
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate (CID 177416963) is diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate is CCCCCCC1(CCCCCC)c2cc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(/C=N/c4sc(N)c(C(=O)OCC)c4C(=O)OCC)cc3)cc21.
What is the InChIKey of diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is CRMLLGBISJNQPR-GUZWWCLSSA-N. The full InChI is InChI=1S/C71H76N6O8S2/c1-7-13-15-23-41-71(42-24-16-14-8-2)57-43-53(76(49-25-19-17-20-26-49)51-33-29-47(30-34-51)45-74-65-61(69(80)84-11-5)59(63(72)86-65)67(78)82-9-3)37-39-55(57)56-40-38-54(44-58(56)71)77(50-27-21-18-22-28-50)52-35-31-48(32-36-52)46-75-66-62(70(81)85-12-6)60(64(73)87-66)68(79)83-10-4/h17-22,25-40,43-46H,7-16,23-24,41-42,72-73H2,1-6H3/b74-45+,75-46+.
What are the key properties of diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 1205.56 g/mol, XLogP of 18.33, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 177416963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).