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

C74H86Br2N6O4 — CID 123799533

IUPACaniline;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
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)cc1.CCCCCCN1C(=O)C2=C(c3ccc(N(C)c4ccccc4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(C)cc1.Nc1ccccc1
InChIInChI=1S/C38H45N3O2.C30H34Br2N2O2.C6H7N/c1-5-7-9-14-26-40-35(29-20-18-28(3)19-21-29)33-34(38(40)43)36(41(37(33)42)27-15-10-8-6-2)30-22-24-32(25-23-30)39(4)31-16-12-11-13-17-31;1-3-5-7-9-19-33-27(21-11-15-23(31)16-12-21)25-26(29(33)35)28(22-13-17-24(32)18-14-22)34(30(25)36)20-10-8-6-4-2;7-6-4-2-1-3-5-6/h11-13,16-25H,5-10,14-15,26-27H2,1-4H3;11-18H,3-10,19-20H2,1-2H3;1-5H,7H2
InChIKeyDVAOGKDCPHZZHE-UHFFFAOYSA-N
MW1283.35 g/mol
LogP18.18
Rot. Bonds26

About 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

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 (PubChem CID 123799533) has the molecular formula C74H86Br2N6O4 and a molecular weight of 1283.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameaniline;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
PubChem CID123799533
Molecular FormulaC74H86Br2N6O4
Molecular Weight1283.35 g/mol
Exact Mass1280.51
IUPAC Nameaniline;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
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)cc1.CCCCCCN1C(=O)C2=C(c3ccc(N(C)c4ccccc4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(C)cc1.Nc1ccccc1
InChIInChI=1S/C38H45N3O2.C30H34Br2N2O2.C6H7N/c1-5-7-9-14-26-40-35(29-20-18-28(3)19-21-29)33-34(38(40)43)36(41(37(33)42)27-15-10-8-6-2)30-22-24-32(25-23-30)39(4)31-16-12-11-13-17-31;1-3-5-7-9-19-33-27(21-11-15-23(31)16-12-21)25-26(29(33)35)28(22-13-17-24(32)18-14-22)34(30(25)36)20-10-8-6-4-2;7-6-4-2-1-3-5-6/h11-13,16-25H,5-10,14-15,26-27H2,1-4H3;11-18H,3-10,19-20H2,1-2H3;1-5H,7H2
InChIKeyDVAOGKDCPHZZHE-UHFFFAOYSA-N
XLogP18.18
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.35
LogP ≤ 518.18
H-Bond Donors ≤ 51
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': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053269
3-(N-methylanilino)-1-octyl-4-phenylpyrrole-2,5-dione
CID 110560237
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
1,4-bis(4-bromophenyl)-2,5-didodecylpyrrolo[3,4-c]pyrrole-3,6-dione;1,4-bis(ethenyl)benzene;2,5-didodecyl-1-(4-methylphenyl)-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123750247
2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339280
2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306547
4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053266
3-(4-chlorophenyl)-1-hexyl-4-(N-methylanilino)pyrrole-2,5-dione
CID 110570082
2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339279
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 149088316
2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 130304854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)cc1.CCCCCCN1C(=O)C2=C(c3ccc(N(C)c4ccccc4)cc3)N(CCCCCC)C(=O)C2=C1c1ccc(C)cc1.Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DVAOGKDCPHZZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O2.C30H34Br2N2O2.C6H7N/c1-5-7-9-14-26-40-35(29-20-18-28(3)19-21-29)33-34(38(40)43)36(41(37(33)42)27-15-10-8-6-2)30-22-24-32(25-23-30)39(4)31-16-12-11-13-17-31;1-3-5-7-9-19-33-27(21-11-15-23(31)16-12-21)25-26(29(33)35)28(22-13-17-24(32)18-14-22)34(30(25)36)20-10-8-6-4-2;7-6-4-2-1-3-5-6/h11-13,16-25H,5-10,14-15,26-27H2,1-4H3;11-18H,3-10,19-20H2,1-2H3;1-5H,7H2.
What are the key properties of 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?
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 has a molecular weight of 1283.35 g/mol, XLogP of 18.18, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123799533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).