2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C76H42N6S — CID 167282558

About 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 167282558) has the molecular formula C76H42N6S and a molecular weight of 1071.28 g/mol. Its IUPAC name is 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 167282558
• Molecular Formula: C76H42N6S
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.32
• IUPAC Name: 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4cccc5ccc6ccccc6c45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C76H42N6S/c77-43-60-71(79-62-29-10-3-21-50(62)51-22-4-11-30-63(51)79)61(44-78)73(81-66-33-14-7-25-54(66)55-26-8-15-34-67(55)81)75(72(60)80-64-31-12-5-23-52(64)53-24-6-13-32-65(53)80)82-68-41-38-47(49-28-17-19-46-37-36-45-18-1-2-20-48(45)70(46)49)42-59(68)57-39-40-58-56-27-9-16-35-69(56)83-76(58)74(57)82/h1-42H
• InChIKey: CYPYFNNMDYBZMD-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 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 167282558) is 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4cccc5ccc6ccccc6c45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

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

What are the key properties of 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-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 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-4-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167282558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).