5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine

C68H49N3S2 — CID 118605046

About 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine

5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine (PubChem CID 118605046) has the molecular formula C68H49N3S2 and a molecular weight of 972.30 g/mol. Its IUPAC name is 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine.

Molecular Properties

• Compound Name: 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
• PubChem CID: 118605046
• Molecular Formula: C68H49N3S2
• Molecular Weight: 972.30 g/mol
• Exact Mass: 971.34
• IUPAC Name: 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2cc(N(c3ccccc3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(N(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)c1
• InChI: InChI=1S/C68H49N3S2/c1-46-16-13-22-55(40-46)71(56-23-14-17-47(2)41-56)59-44-57(69(51-18-5-3-6-19-51)53-35-30-48(31-36-53)50-34-39-67-64(42-50)62-25-10-11-28-65(62)72-67)43-58(45-59)70(52-20-7-4-8-21-52)54-37-32-49(33-38-54)60-26-15-27-63-61-24-9-12-29-66(61)73-68(60)63/h3-45H,1-2H3
• InChIKey: HANYDXZSNYEXNI-UHFFFAOYSA-N
• XLogP: 20.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.30
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine?

The IUPAC name of 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine (CID 118605046) is 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine.

What is the SMILES notation for 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine?

The canonical SMILES for 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine is Cc1cccc(N(c2cccc(C)c2)c2cc(N(c3ccccc3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc(N(c3ccccc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)c1.

What is the InChIKey of 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine?

The InChIKey is HANYDXZSNYEXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N3S2/c1-46-16-13-22-55(40-46)71(56-23-14-17-47(2)41-56)59-44-57(69(51-18-5-3-6-19-51)53-35-30-48(31-36-53)50-34-39-67-64(42-50)62-25-10-11-28-65(62)72-67)43-58(45-59)70(52-20-7-4-8-21-52)54-37-32-49(33-38-54)60-26-15-27-63-61-24-9-12-29-66(61)73-68(60)63/h3-45H,1-2H3.

What are the key properties of 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine?

5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine has a molecular weight of 972.30 g/mol, XLogP of 20.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(4-dibenzothiophen-2-ylphenyl)-1-N-(4-dibenzothiophen-4-ylphenyl)-3-N,3-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 118605046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).