2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile

C78H42N6S — CID 166567207

About 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 166567207) has the molecular formula C78H42N6S and a molecular weight of 1095.30 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 166567207
• Molecular Formula: C78H42N6S
• Molecular Weight: 1095.30 g/mol
• Exact Mass: 1094.32
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C78H42N6S/c79-43-61-74(81-63-29-10-3-20-49(63)50-21-4-11-30-64(50)81)75(82-65-31-12-5-22-51(65)52-23-6-13-32-66(52)82)62(44-80)77(76(61)83-67-33-14-7-24-53(67)54-25-8-15-34-68(54)83)84-69-40-36-45(42-60(69)73-70(84)41-39-59-55-26-9-16-35-71(55)85-78(59)73)46-37-38-58-48-19-2-1-18-47(48)57-28-17-27-56(46)72(57)58/h1-42H
• InChIKey: GZVBGBDEKSDRCX-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.30
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (CID 166567207) is 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?

The InChIKey is GZVBGBDEKSDRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N6S/c79-43-61-74(81-63-29-10-3-20-49(63)50-21-4-11-30-64(50)81)75(82-65-31-12-5-22-51(65)52-23-6-13-32-66(52)82)62(44-80)77(76(61)83-67-33-14-7-24-53(67)54-25-8-15-34-68(54)83)84-69-40-36-45(42-60(69)73-70(84)41-39-59-55-26-9-16-35-71(55)85-78(59)73)46-37-38-58-48-19-2-1-18-47(48)57-28-17-27-56(46)72(57)58/h1-42H.

What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?

2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1095.30 g/mol, XLogP of 20.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166567207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).