8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine

C51H36N2OS — CID 167309913

About 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine

8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine (PubChem CID 167309913) has the molecular formula C51H36N2OS and a molecular weight of 724.93 g/mol. Its IUPAC name is 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine.

Molecular Properties

• Compound Name: 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine
• PubChem CID: 167309913
• Molecular Formula: C51H36N2OS
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.25
• IUPAC Name: 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4sc5cccc(N(c6ccccc6)c6ccccc6)c5c4c3)cc21
• InChI: InChI=1S/C51H36N2OS/c1-51(2)43-20-11-9-18-38(43)39-27-24-36(31-44(39)51)52(37-25-28-41-40-19-10-12-22-46(40)54-47(41)32-37)35-26-29-48-42(30-35)50-45(21-13-23-49(50)55-48)53(33-14-5-3-6-15-33)34-16-7-4-8-17-34/h3-32H,1-2H3
• InChIKey: OXQKCKXBBUDLOW-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine?

The IUPAC name of 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine (CID 167309913) is 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine.

What is the SMILES notation for 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine?

The canonical SMILES for 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4sc5cccc(N(c6ccccc6)c6ccccc6)c5c4c3)cc21.

What is the InChIKey of 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine?

The InChIKey is OXQKCKXBBUDLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2OS/c1-51(2)43-20-11-9-18-38(43)39-27-24-36(31-44(39)51)52(37-25-28-41-40-19-10-12-22-46(40)54-47(41)32-37)35-26-29-48-42(30-35)50-45(21-13-23-49(50)55-48)53(33-14-5-3-6-15-33)34-16-7-4-8-17-34/h3-32H,1-2H3.

What are the key properties of 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine?

8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine has a molecular weight of 724.93 g/mol, XLogP of 15.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine is sourced from PubChem (CID 167309913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).