5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

C86H58N2O — CID 122552040

About 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 122552040) has the molecular formula C86H58N2O and a molecular weight of 1135.42 g/mol. Its IUPAC name is 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 122552040
• Molecular Formula: C86H58N2O
• Molecular Weight: 1135.42 g/mol
• Exact Mass: 1134.45
• IUPAC Name: 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c2)c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C86H58N2O/c1-7-26-62(27-8-1)85(63-28-9-2-10-29-63)79-43-22-19-38-73(79)77-57-68(50-52-81(77)85)87(66-34-15-5-16-35-66)70-54-61(59-46-48-60(49-47-59)72-41-25-42-76-75-40-21-24-45-83(75)89-84(72)76)55-71(56-70)88(67-36-17-6-18-37-67)69-51-53-82-78(58-69)74-39-20-23-44-80(74)86(82,64-30-11-3-12-31-64)65-32-13-4-14-33-65/h1-58H
• InChIKey: CWHSJCBRLIRARE-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.42
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 122552040) is 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)c2)c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is CWHSJCBRLIRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58N2O/c1-7-26-62(27-8-1)85(63-28-9-2-10-29-63)79-43-22-19-38-73(79)77-57-68(50-52-81(77)85)87(66-34-15-5-16-35-66)70-54-61(59-46-48-60(49-47-59)72-41-25-42-76-75-40-21-24-45-83(75)89-84(72)76)55-71(56-70)88(67-36-17-6-18-37-67)69-51-53-82-78(58-69)74-39-20-23-44-80(74)86(82,64-30-11-3-12-31-64)65-32-13-4-14-33-65/h1-58H.

What are the key properties of 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?

5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 1135.42 g/mol, XLogP of 22.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-bis(9,9-diphenylfluoren-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 122552040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).