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

C76H42N6S — CID 166566845

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

2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 166566845) has the molecular formula C76H42N6S and a molecular weight of 1071.28 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-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-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 166566845
• Molecular Formula: C76H42N6S
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.32
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4cccc5ccc6ccccc6c45)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C76H42N6S/c77-43-59-72(79-61-29-10-3-21-50(61)51-22-4-11-30-62(51)79)73(80-63-31-12-5-23-52(63)53-24-6-13-32-64(53)80)60(44-78)75(74(59)81-65-33-14-7-25-54(65)55-26-8-15-34-66(55)81)82-67-40-38-47(49-28-17-19-46-37-36-45-18-1-2-20-48(45)70(46)49)42-58(67)71-68(82)41-39-57-56-27-9-16-35-69(56)83-76(57)71/h1-42H
• InChIKey: HJFKNVAGLFOPPH-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.28
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-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-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (CID 166566845) is 2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-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-phenanthren-4-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-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4cccc5ccc6ccccc6c45)cc3c3c4sc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is HJFKNVAGLFOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42N6S/c77-43-59-72(79-61-29-10-3-21-50(61)51-22-4-11-30-62(51)79)73(80-63-31-12-5-23-52(63)53-24-6-13-32-64(53)80)60(44-78)75(74(59)81-65-33-14-7-25-54(65)55-26-8-15-34-66(55)81)82-67-40-38-47(49-28-17-19-46-37-36-45-18-1-2-20-48(45)70(46)49)42-58(67)71-68(82)41-39-57-56-27-9-16-35-69(56)83-76(57)71/h1-42H.

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

2,3,5-tri(carbazol-9-yl)-6-(2-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1071.28 g/mol, XLogP of 20.16, 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-phenanthren-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166566845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).