4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene

C111H78Br2N2O3 — CID 157427911

About 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene

4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene (PubChem CID 157427911) has the molecular formula C111H78Br2N2O3 and a molecular weight of 1647.66 g/mol. Its IUPAC name is 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene.

Molecular Properties

• Compound Name: 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
• PubChem CID: 157427911
• Molecular Formula: C111H78Br2N2O3
• Molecular Weight: 1647.66 g/mol
• Exact Mass: 1644.44
• IUPAC Name: 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
• SMILES: Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.Cc1ccc(-c2cccc3c2oc2ccccc23)c(C)c1Cc1ccccc1.Cc1ccc(-c2cccc3c2oc2ccccc23)c(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5oc5ccccc56)c4C)ccc4ccc1c2c43
• InChI: InChI=1S/C68H48N2O2.C27H22O.C16H8Br2/c1-41-29-35-49(53-23-15-25-55-51-21-11-13-27-61(51)71-67(53)55)43(3)65(41)69(47-17-7-5-8-18-47)59-39-33-45-32-38-58-60(40-34-46-31-37-57(59)63(45)64(46)58)70(48-19-9-6-10-20-48)66-42(2)30-36-50(44(66)4)54-24-16-26-56-52-22-12-14-28-62(52)72-68(54)56;1-18-15-16-21(19(2)25(18)17-20-9-4-3-5-10-20)23-12-8-13-24-22-11-6-7-14-26(22)28-27(23)24;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h5-40H,1-4H3;3-16H,17H2,1-2H3;1-8H
• InChIKey: BQEHUSAZLPETLV-UHFFFAOYSA-N
• XLogP: 33.46
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1647.66
LogP ≤ 5	33.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?

The IUPAC name of 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene (CID 157427911) is 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene.

What is the SMILES notation for 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?

The canonical SMILES for 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.Cc1ccc(-c2cccc3c2oc2ccccc23)c(C)c1Cc1ccccc1.Cc1ccc(-c2cccc3c2oc2ccccc23)c(C)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc(-c5cccc6c5oc5ccccc56)c4C)ccc4ccc1c2c43.

What is the InChIKey of 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?

The InChIKey is BQEHUSAZLPETLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O2.C27H22O.C16H8Br2/c1-41-29-35-49(53-23-15-25-55-51-21-11-13-27-61(51)71-67(53)55)43(3)65(41)69(47-17-7-5-8-18-47)59-39-33-45-32-38-58-60(40-34-46-31-37-57(59)63(45)64(46)58)70(48-19-9-6-10-20-48)66-42(2)30-36-50(44(66)4)54-24-16-26-56-52-22-12-14-28-62(52)72-68(54)56;1-18-15-16-21(19(2)25(18)17-20-9-4-3-5-10-20)23-12-8-13-24-22-11-6-7-14-26(22)28-27(23)24;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h5-40H,1-4H3;3-16H,17H2,1-2H3;1-8H.

What are the key properties of 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?

4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene has a molecular weight of 1647.66 g/mol, XLogP of 33.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene is sourced from PubChem (CID 157427911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).