2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C68H38N4S2 — CID 166047064

About 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 166047064) has the molecular formula C68H38N4S2 and a molecular weight of 985.28 g/mol. Its IUPAC name is 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 166047064
• Molecular Formula: C68H38N4S2
• Molecular Weight: 985.28 g/mol
• Exact Mass: 984.32
• IUPAC Name: 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4cccc(-c5ccccc5)c4c4ccc5c6ccccc6sc5c43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4cccc(-c5ccccc5)c4c4ccc5c6ccccc6sc5c43)c2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C68H38N4S2/c69-39-53-59(43-23-9-3-10-24-43)54(40-70)64(72-56-32-18-30-46(42-21-7-2-8-22-42)62(56)52-38-36-50-48-28-14-16-34-58(48)74-68(50)66(52)72)60(44-25-11-4-12-26-44)63(53)71-55-31-17-29-45(41-19-5-1-6-20-41)61(55)51-37-35-49-47-27-13-15-33-57(47)73-67(49)65(51)71/h1-38H/i3D,4D,9D,10D,11D,12D,23D,24D,25D,26D
• InChIKey: ORSMWXNGYQDBCB-VRZVXERLSA-N
• XLogP: 19.03
• TPSA: 57.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.28
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 166047064) is 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is [2H]c1c([2H])c([2H])c(-c2c(C#N)c(-n3c4cccc(-c5ccccc5)c4c4ccc5c6ccccc6sc5c43)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-n3c4cccc(-c5ccccc5)c4c4ccc5c6ccccc6sc5c43)c2C#N)c([2H])c1[2H].

What is the InChIKey of 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The InChIKey is ORSMWXNGYQDBCB-VRZVXERLSA-N. The full InChI is InChI=1S/C68H38N4S2/c69-39-53-59(43-23-9-3-10-24-43)54(40-70)64(72-56-32-18-30-46(42-21-7-2-8-22-42)62(56)52-38-36-50-48-28-14-16-34-58(48)74-68(50)66(52)72)60(44-25-11-4-12-26-44)63(53)71-55-31-17-29-45(41-19-5-1-6-20-41)61(55)51-37-35-49-47-27-13-15-33-57(47)73-67(49)65(51)71/h1-38H/i3D,4D,9D,10D,11D,12D,23D,24D,25D,26D.

What are the key properties of 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 985.28 g/mol, XLogP of 19.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(4-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).