9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile

C57H29F5N6 — CID 89064680

About 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile

9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile (PubChem CID 89064680) has the molecular formula C57H29F5N6 and a molecular weight of 892.89 g/mol. Its IUPAC name is 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 89064680
• Molecular Formula: C57H29F5N6
• Molecular Weight: 892.89 g/mol
• Exact Mass: 892.24
• IUPAC Name: 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile
• SMILES: CC(F)(F)c1ccc(-c2c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc3c(-c3ccc(C(F)(F)F)cc3)c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc23)cc1
• InChI: InChI=1S/C57H29F5N6/c1-56(58,59)38-10-6-36(7-11-38)54-42-16-14-41(68-52-20-4-34(30-65)24-46(52)47-25-35(31-66)5-21-53(47)68)27-49(42)55(37-8-12-39(13-9-37)57(60,61)62)43-17-15-40(26-48(43)54)67-50-18-2-32(28-63)22-44(50)45-23-33(29-64)3-19-51(45)67/h2-27H,1H3
• InChIKey: BBRCCOFBIGTGBD-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.89
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile (CID 89064680) is 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile is CC(F)(F)c1ccc(-c2c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc3c(-c3ccc(C(F)(F)F)cc3)c3ccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)cc23)cc1.

What is the InChIKey of 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile?

The InChIKey is BBRCCOFBIGTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F5N6/c1-56(58,59)38-10-6-36(7-11-38)54-42-16-14-41(68-52-20-4-34(30-65)24-46(52)47-25-35(31-66)5-21-53(47)68)27-49(42)55(37-8-12-39(13-9-37)57(60,61)62)43-17-15-40(26-48(43)54)67-50-18-2-32(28-63)22-44(50)45-23-33(29-64)3-19-51(45)67/h2-27H,1H3.

What are the key properties of 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile?

9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 892.89 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(3,6-dicyanocarbazol-9-yl)-10-[4-(1,1-difluoroethyl)phenyl]-9-[4-(trifluoromethyl)phenyl]anthracen-2-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 89064680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).