N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline

C66H42N2OS — CID 168804920

About N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline (PubChem CID 168804920) has the molecular formula C66H42N2OS and a molecular weight of 911.14 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline
• PubChem CID: 168804920
• Molecular Formula: C66H42N2OS
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.30
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline
• SMILES: c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cc4)cc23)cc1
• InChI: InChI=1S/C66H42N2OS/c1-3-12-46(13-4-1)54-18-11-19-58-59-40-47(29-38-63(59)69-66(54)58)43-22-31-51(32-23-43)67(52-33-24-44(25-34-52)48-30-39-65-60(41-48)57-17-8-10-21-64(57)70-65)53-35-26-45(27-36-53)49-28-37-56-55-16-7-9-20-61(55)68(62(56)42-49)50-14-5-2-6-15-50/h1-42H
• InChIKey: FLMVAQONFXUJRF-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline?

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline (CID 168804920) is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline.

What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline?

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cc4)cc23)cc1.

What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline?

The InChIKey is FLMVAQONFXUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2OS/c1-3-12-46(13-4-1)54-18-11-19-58-59-40-47(29-38-63(59)69-66(54)58)43-22-31-51(32-23-43)67(52-33-24-44(25-34-52)48-30-39-65-60(41-48)57-17-8-10-21-64(57)70-65)53-35-26-45(27-36-53)49-28-37-56-55-16-7-9-20-61(55)68(62(56)42-49)50-14-5-2-6-15-50/h1-42H.

What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline?

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline has a molecular weight of 911.14 g/mol, XLogP of 19.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(6-phenyldibenzofuran-2-yl)aniline is sourced from PubChem (CID 168804920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).