N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine

C69H47NS — CID 177294573

About N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine

N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine (PubChem CID 177294573) has the molecular formula C69H47NS and a molecular weight of 922.21 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine
• PubChem CID: 177294573
• Molecular Formula: C69H47NS
• Molecular Weight: 922.21 g/mol
• Exact Mass: 921.34
• IUPAC Name: N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cc4c5ccccc5c5ccccc5c4cc3-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc21
• InChI: InChI=1S/C69H47NS/c1-69(2)64-27-15-13-25-56(64)57-38-35-50(41-65(57)69)70(49-33-29-44(30-34-49)47-31-37-59-58-26-14-16-28-67(58)71-68(59)40-47)66-43-63-55-24-12-10-22-53(55)52-21-9-11-23-54(52)62(63)42-61(66)48-32-36-51(45-17-5-3-6-18-45)60(39-48)46-19-7-4-8-20-46/h3-43H,1-2H3
• InChIKey: SKFKYEPXZWGJJH-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.21
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine?

The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine (CID 177294573) is N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine.

What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine?

The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cc4c5ccccc5c5ccccc5c4cc3-c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc21.

What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine?

The InChIKey is SKFKYEPXZWGJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47NS/c1-69(2)64-27-15-13-25-56(64)57-38-35-50(41-65(57)69)70(49-33-29-44(30-34-49)47-31-37-59-58-26-14-16-28-67(58)71-68(59)40-47)66-43-63-55-24-12-10-22-53(55)52-21-9-11-23-54(52)62(63)42-61(66)48-32-36-51(45-17-5-3-6-18-45)60(39-48)46-19-7-4-8-20-46/h3-43H,1-2H3.

What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine?

N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine has a molecular weight of 922.21 g/mol, XLogP of 19.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine is sourced from PubChem (CID 177294573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).