1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine

C70H48N2O2 — CID 155312683

About 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine

1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine (PubChem CID 155312683) has the molecular formula C70H48N2O2 and a molecular weight of 949.17 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
• PubChem CID: 155312683
• Molecular Formula: C70H48N2O2
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.37
• IUPAC Name: 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4cccc5oc6ccccc6c45)c3)c3cccc4oc5ccccc5c34)cc21
• InChI: InChI=1S/C70H48N2O2/c1-69(2)55-31-13-9-27-50(55)51-42-41-49(44-58(51)69)71(60-35-19-39-64-67(60)53-29-11-15-37-62(53)73-64)47-25-17-26-48(43-47)72(61-36-20-40-65-68(61)54-30-12-16-38-63(54)74-65)59-34-18-33-57-66(59)52-28-10-14-32-56(52)70(57,45-21-5-3-6-22-45)46-23-7-4-8-24-46/h3-44H,1-2H3
• InChIKey: PBLYUNNDWBCKEM-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine (CID 155312683) is 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4cccc5oc6ccccc6c45)c3)c3cccc4oc5ccccc5c34)cc21.

What is the InChIKey of 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine?

The InChIKey is PBLYUNNDWBCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N2O2/c1-69(2)55-31-13-9-27-50(55)51-42-41-49(44-58(51)69)71(60-35-19-39-64-67(60)53-29-11-15-37-62(53)73-64)47-25-17-26-48(43-47)72(61-36-20-40-65-68(61)54-30-12-16-38-63(54)74-65)59-34-18-33-57-66(59)52-28-10-14-32-56(52)70(57,45-21-5-3-6-22-45)46-23-7-4-8-24-46/h3-44H,1-2H3.

What are the key properties of 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine?

1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine has a molecular weight of 949.17 g/mol, XLogP of 19.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 155312683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).