5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

C55H37N3S — CID 129054572

About 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 129054572) has the molecular formula C55H37N3S and a molecular weight of 771.99 g/mol. Its IUPAC name is 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 129054572
• Molecular Formula: C55H37N3S
• Molecular Weight: 771.99 g/mol
• Exact Mass: 771.27
• IUPAC Name: 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: N#CC1C=CC=C(n2c3ccc(C4=C5Sc6ccccc6C5CC=C4)cc3c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)C1
• InChI: InChI=1S/C55H37N3S/c56-34-35-11-8-16-42(29-35)58-52-27-24-39(32-48(52)49-33-40(25-28-53(49)58)43-19-10-20-46-45-18-5-7-22-54(45)59-55(43)46)37-13-9-12-36(30-37)38-23-26-51-47(31-38)44-17-4-6-21-50(44)57(51)41-14-2-1-3-15-41/h1-19,21-28,30-33,35,46H,20,29H2
• InChIKey: SKONCPHKVJVKPQ-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 33.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.99
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 129054572) is 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=C(n2c3ccc(C4=C5Sc6ccccc6C5CC=C4)cc3c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)C1.

What is the InChIKey of 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is SKONCPHKVJVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3S/c56-34-35-11-8-16-42(29-35)58-52-27-24-39(32-48(52)49-33-40(25-28-53(49)58)43-19-10-20-46-45-18-5-7-22-54(45)59-55(43)46)37-13-9-12-36(30-37)38-23-26-51-47(31-38)44-17-4-6-21-50(44)57(51)41-14-2-1-3-15-41/h1-19,21-28,30-33,35,46H,20,29H2.

What are the key properties of 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 771.99 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1,9b-dihydrodibenzothiophen-4-yl)-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 129054572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).