N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline

C62H42N2OS — CID 122578558

About N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline

N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 122578558) has the molecular formula C62H42N2OS and a molecular weight of 863.10 g/mol. Its IUPAC name is N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline
• PubChem CID: 122578558
• Molecular Formula: C62H42N2OS
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.30
• IUPAC Name: N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline
• SMILES: Cc1ccccc1-c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4c5ccccc5n(-c5ccc6oc7ccccc7c6c5)c4c4c3sc3ccccc34)cc2)ccc1C
• InChI: InChI=1S/C62H42N2OS/c1-39-14-6-7-17-48(39)52-36-46(29-24-40(52)2)63(44-30-25-42(26-31-44)41-15-4-3-5-16-41)45-32-27-43(28-33-45)53-38-55-49-18-8-11-21-56(49)64(61(55)60-51-20-10-13-23-59(51)66-62(53)60)47-34-35-58-54(37-47)50-19-9-12-22-57(50)65-58/h3-38H,1-2H3
• InChIKey: NZJRBXXASFHIJS-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline (CID 122578558) is N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline is Cc1ccccc1-c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4c5ccccc5n(-c5ccc6oc7ccccc7c6c5)c4c4c3sc3ccccc34)cc2)ccc1C.

What is the InChIKey of N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline?

The InChIKey is NZJRBXXASFHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2OS/c1-39-14-6-7-17-48(39)52-36-46(29-24-40(52)2)63(44-30-25-42(26-31-44)41-15-4-3-5-16-41)45-32-27-43(28-33-45)53-38-55-49-18-8-11-21-56(49)64(61(55)60-51-20-10-13-23-59(51)66-62(53)60)47-34-35-58-54(37-47)50-19-9-12-22-57(50)65-58/h3-38H,1-2H3.

What are the key properties of N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline?

N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 863.10 g/mol, XLogP of 18.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(12-dibenzofuran-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 122578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).