N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine

C62H45NS — CID 145094342

About N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine

N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine (PubChem CID 145094342) has the molecular formula C62H45NS and a molecular weight of 836.12 g/mol. Its IUPAC name is N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
• PubChem CID: 145094342
• Molecular Formula: C62H45NS
• Molecular Weight: 836.12 g/mol
• Exact Mass: 835.33
• IUPAC Name: N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc21
• InChI: InChI=1S/C62H45NS/c1-61(2)56-25-13-11-22-52(56)53-39-38-51(41-58(53)61)63(49-34-30-43(31-35-49)45-29-28-42-16-9-10-17-44(42)40-45)50-36-32-48(33-37-50)62(46-18-5-3-6-19-46,47-20-7-4-8-21-47)57-26-15-24-55-54-23-12-14-27-59(54)64-60(55)57/h3-41H,1-2H3
• InChIKey: DCQBWPQKKCFTEA-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.12
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine (CID 145094342) is N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc21.

What is the InChIKey of N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine?

The InChIKey is DCQBWPQKKCFTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45NS/c1-61(2)56-25-13-11-22-52(56)53-39-38-51(41-58(53)61)63(49-34-30-43(31-35-49)45-29-28-42-16-9-10-17-44(42)40-45)50-36-32-48(33-37-50)62(46-18-5-3-6-19-46,47-20-7-4-8-21-47)57-26-15-24-55-54-23-12-14-27-59(54)64-60(55)57/h3-41H,1-2H3.

What are the key properties of N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine?

N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine has a molecular weight of 836.12 g/mol, XLogP of 17.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[dibenzothiophen-4-yl(diphenyl)methyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 145094342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).