6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile

C54H26F2N8S — CID 146562833

About 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile

6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile (PubChem CID 146562833) has the molecular formula C54H26F2N8S and a molecular weight of 856.92 g/mol. Its IUPAC name is 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146562833
• Molecular Formula: C54H26F2N8S
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.20
• IUPAC Name: 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile
• SMILES: N#Cc1ccc2nc(-c3c(-n4c5ccccc5c5cc(F)ccc54)c(-n4c5ccccc5c5cc(F)ccc54)c(-c4ccc5nc(C#N)ccc5n4)c4c3sc3ccccc34)ccc2n1
• InChI: InChI=1S/C54H26F2N8S/c55-29-13-23-46-36(25-29)33-7-1-4-10-44(33)63(46)52-50(42-21-19-38-40(61-42)17-15-31(27-57)59-38)49-35-9-3-6-12-48(35)65-54(49)51(43-22-20-39-41(62-43)18-16-32(28-58)60-39)53(52)64-45-11-5-2-8-34(45)37-26-30(56)14-24-47(37)64/h1-26H
• InChIKey: ZAWRBWTYFGMUDM-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 109.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile (CID 146562833) is 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile is N#Cc1ccc2nc(-c3c(-n4c5ccccc5c5cc(F)ccc54)c(-n4c5ccccc5c5cc(F)ccc54)c(-c4ccc5nc(C#N)ccc5n4)c4c3sc3ccccc34)ccc2n1.

What is the InChIKey of 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile?

The InChIKey is ZAWRBWTYFGMUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F2N8S/c55-29-13-23-46-36(25-29)33-7-1-4-10-44(33)63(46)52-50(42-21-19-38-40(61-42)17-15-31(27-57)59-38)49-35-9-3-6-12-48(35)65-54(49)51(43-22-20-39-41(62-43)18-16-32(28-58)60-39)53(52)64-45-11-5-2-8-34(45)37-26-30(56)14-24-47(37)64/h1-26H.

What are the key properties of 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile?

6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile has a molecular weight of 856.92 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-cyano-1,5-naphthyridin-2-yl)-2,3-bis(3-fluorocarbazol-9-yl)dibenzothiophen-1-yl]-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146562833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).