aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene

C57H60Br4N2 — CID 159953122

About aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene

aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene (PubChem CID 159953122) has the molecular formula C57H60Br4N2 and a molecular weight of 1092.74 g/mol. Its IUPAC name is aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene.

Molecular Properties

• Compound Name: aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene
• PubChem CID: 159953122
• Molecular Formula: C57H60Br4N2
• Molecular Weight: 1092.74 g/mol
• Exact Mass: 1088.15
• IUPAC Name: aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene
• SMILES: Brc1ccc(-c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.Nc1cccc(-c2ccc3c(c2)CC3)c1.Nc1ccccc1
• InChI: InChI=1S/C25H32Br2.C14H13N.C12H8Br2.C6H7N/c1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25;15-14-3-1-2-11(9-14)13-7-5-10-4-6-12(10)8-13;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;7-6-4-2-1-3-5-6/h11-14,17-18H,3-10,15-16H2,1-2H3;1-3,5,7-9H,4,6,15H2;1-8H;1-5H,7H2
• InChIKey: OCJDROJAVMFTLN-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.74
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene?

The IUPAC name of aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene (CID 159953122) is aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene.

What is the SMILES notation for aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene?

The canonical SMILES for aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene is Brc1ccc(-c2ccc(Br)cc2)cc1.CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.Nc1cccc(-c2ccc3c(c2)CC3)c1.Nc1ccccc1.

What is the InChIKey of aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene?

The InChIKey is OCJDROJAVMFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Br2.C14H13N.C12H8Br2.C6H7N/c1-3-5-7-9-15-25(16-10-8-6-4-2)23-17-19(26)11-13-21(23)22-14-12-20(27)18-24(22)25;15-14-3-1-2-11(9-14)13-7-5-10-4-6-12(10)8-13;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;7-6-4-2-1-3-5-6/h11-14,17-18H,3-10,15-16H2,1-2H3;1-3,5,7-9H,4,6,15H2;1-8H;1-5H,7H2.

What are the key properties of aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene?

aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene has a molecular weight of 1092.74 g/mol, XLogP of 18.60, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)aniline;1-bromo-4-(4-bromophenyl)benzene;2,7-dibromo-9,9-dihexylfluorene is sourced from PubChem (CID 159953122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).