1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione

C30H36Br2N2O2 — CID 149088316

IUPAC1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1C1=CC=C(Br)CC1
InChIInChI=1S/C30H36Br2N2O2/c1-3-5-7-9-19-33-27(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/h11-13,15-17H,3-10,14,18-20H2,1-2H3
InChIKeyQRRPLOQLWDYUAQ-UHFFFAOYSA-N
MW616.44 g/mol
LogP8.26
Rot. Bonds12

About 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione

1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 149088316) has the molecular formula C30H36Br2N2O2 and a molecular weight of 616.44 g/mol. Its IUPAC name is 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID149088316
Molecular FormulaC30H36Br2N2O2
Molecular Weight616.44 g/mol
Exact Mass614.11
IUPAC Name1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1C1=CC=C(Br)CC1
InChIInChI=1S/C30H36Br2N2O2/c1-3-5-7-9-19-33-27(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/h11-13,15-17H,3-10,14,18-20H2,1-2H3
InChIKeyQRRPLOQLWDYUAQ-UHFFFAOYSA-N
XLogP8.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.44
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053266
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
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
2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339280
2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339279
1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 66974070
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
2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306547
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062
2,5-didecyl-1,4-bis(furan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 66974056
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 149088316) is 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCN1C(=O)C2=C(c3ccc(Br)cc3)N(CCCCCC)C(=O)C2=C1C1=CC=C(Br)CC1.
What is the InChIKey of 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is QRRPLOQLWDYUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Br2N2O2/c1-3-5-7-9-19-33-27(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/h11-13,15-17H,3-10,14,18-20H2,1-2H3.
What are the key properties of 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 616.44 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 149088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).