N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine

C66H54N2S — CID 170299894

About N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine

N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine (PubChem CID 170299894) has the molecular formula C66H54N2S and a molecular weight of 907.24 g/mol. Its IUPAC name is N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine.

Molecular Properties

• Compound Name: N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine
• PubChem CID: 170299894
• Molecular Formula: C66H54N2S
• Molecular Weight: 907.24 g/mol
• Exact Mass: 906.40
• IUPAC Name: N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4cccc5c4sc4ccccc45)c4cccc5c6ccccc6n(-c6ccccc6)c45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H54N2S/c1-65(2,3)45-40-44(41-46(42-45)66(4,5)6)48-30-18-22-43-23-19-31-53(62(43)48)49-26-10-15-36-58(49)68(59-37-16-12-28-51(59)55-33-20-34-56-52-29-13-17-39-61(52)69-64(55)56)60-38-21-32-54-50-27-11-14-35-57(50)67(63(54)60)47-24-8-7-9-25-47/h7-42H,1-6H3
• InChIKey: LYLSVTKJCNACFX-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.24
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine?

The IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine (CID 170299894) is N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine.

What is the SMILES notation for N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine?

The canonical SMILES for N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4cccc5c4sc4ccccc45)c4cccc5c6ccccc6n(-c6ccccc6)c45)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine?

The InChIKey is LYLSVTKJCNACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N2S/c1-65(2,3)45-40-44(41-46(42-45)66(4,5)6)48-30-18-22-43-23-19-31-53(62(43)48)49-26-10-15-36-58(49)68(59-37-16-12-28-51(59)55-33-20-34-56-52-29-13-17-39-61(52)69-64(55)56)60-38-21-32-54-50-27-11-14-35-57(50)67(63(54)60)47-24-8-7-9-25-47/h7-42H,1-6H3.

What are the key properties of N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine?

N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine has a molecular weight of 907.24 g/mol, XLogP of 19.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dibenzothiophen-4-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9-phenylcarbazol-1-amine is sourced from PubChem (CID 170299894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).