2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene

C96H82N4O4 — CID 157483686

IUPAC2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene
SMILESCCOCCN1C(=O)C2=C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)N(CCOCC)C(=O)C2=C1c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C54H54N4O4.C42H28/c1-7-61-35-33-55-51(41-17-29-47(30-18-41)57(43-21-9-37(3)10-22-43)44-23-11-38(4)12-24-44)49-50(53(55)59)52(56(54(49)60)34-36-62-8-2)42-19-31-48(32-20-42)58(45-25-13-39(5)14-26-45)46-27-15-40(6)16-28-46;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h9-32H,7-8,33-36H2,1-6H3;1-28H
InChIKeyBWLMRPZVLMQLKV-UHFFFAOYSA-N
MW1355.74 g/mol
LogP23.55
Rot. Bonds20

About 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene

2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene (PubChem CID 157483686) has the molecular formula C96H82N4O4 and a molecular weight of 1355.74 g/mol. Its IUPAC name is 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene.

Molecular Properties

Compound Name2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene
PubChem CID157483686
Molecular FormulaC96H82N4O4
Molecular Weight1355.74 g/mol
Exact Mass1354.63
IUPAC Name2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene
SMILESCCOCCN1C(=O)C2=C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)N(CCOCC)C(=O)C2=C1c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1
InChIInChI=1S/C54H54N4O4.C42H28/c1-7-61-35-33-55-51(41-17-29-47(30-18-41)57(43-21-9-37(3)10-22-43)44-23-11-38(4)12-24-44)49-50(53(55)59)52(56(54(49)60)34-36-62-8-2)42-19-31-48(32-20-42)58(45-25-13-39(5)14-26-45)46-27-15-40(6)16-28-46;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h9-32H,7-8,33-36H2,1-6H3;1-28H
InChIKeyBWLMRPZVLMQLKV-UHFFFAOYSA-N
XLogP23.55
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.74
LogP ≤ 523.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[2-(2-ethoxyethoxy)ethyl]-1,4-bis(4-methoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 11093076
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
2,5-diethyl-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dimethyl-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dimethyl-1,4-bis[4-(N-phenylanilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;4-[4-[4-(hydroxymethyl)-N-[4-(hydroxymethyl)phenyl]anilino]phenyl]-1-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163894173
aniline;1,4-bis(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-4-[4-(N-methylanilino)phenyl]-1-(4-methylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123799533
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
N-[4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,4-diphenylaniline;1-methyl-4-phenylbenzene;toluene
CID 143567044
3-(3,5-dimethylanilino)-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110594862
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
9-(4-methylphenyl)-10-phenylanthracene
CID 631292

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene?
The IUPAC name of 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene (CID 157483686) is 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene.
What is the SMILES notation for 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene?
The canonical SMILES for 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene is CCOCCN1C(=O)C2=C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)N(CCOCC)C(=O)C2=C1c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.
What is the InChIKey of 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene?
The InChIKey is BWLMRPZVLMQLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O4.C42H28/c1-7-61-35-33-55-51(41-17-29-47(30-18-41)57(43-21-9-37(3)10-22-43)44-23-11-38(4)12-24-44)49-50(53(55)59)52(56(54(49)60)34-36-62-8-2)42-19-31-48(32-20-42)58(45-25-13-39(5)14-26-45)46-27-15-40(6)16-28-46;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h9-32H,7-8,33-36H2,1-6H3;1-28H.
What are the key properties of 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene?
2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene has a molecular weight of 1355.74 g/mol, XLogP of 23.55, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethoxyethyl)-1,4-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione;5,6,11,12-tetraphenyltetracene is sourced from PubChem (CID 157483686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).