4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile

C68H62N4 — CID 89064691

About 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile

4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile (PubChem CID 89064691) has the molecular formula C68H62N4 and a molecular weight of 935.27 g/mol. Its IUPAC name is 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
• PubChem CID: 89064691
• Molecular Formula: C68H62N4
• Molecular Weight: 935.27 g/mol
• Exact Mass: 934.50
• IUPAC Name: 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(-c3ccc(C#N)cc3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3c(-c3ccc(C#N)cc3)c2c1
• InChI: InChI=1S/C68H62N4/c1-65(2,3)45-21-29-59-53(33-45)54-34-46(66(4,5)6)22-30-60(54)71(59)49-25-27-51-57(37-49)63(43-17-13-41(39-69)14-18-43)52-28-26-50(38-58(52)64(51)44-19-15-42(40-70)16-20-44)72-61-31-23-47(67(7,8)9)35-55(61)56-36-48(68(10,11)12)24-32-62(56)72/h13-38H,1-12H3
• InChIKey: GGWZXUQBAYEPNL-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.27
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile?

The IUPAC name of 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile (CID 89064691) is 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile.

What is the SMILES notation for 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile?

The canonical SMILES for 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(-c3ccc(C#N)cc3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3c(-c3ccc(C#N)cc3)c2c1.

What is the InChIKey of 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile?

The InChIKey is GGWZXUQBAYEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N4/c1-65(2,3)45-21-29-59-53(33-45)54-34-46(66(4,5)6)22-30-60(54)71(59)49-25-27-51-57(37-49)63(43-17-13-41(39-69)14-18-43)52-28-26-50(38-58(52)64(51)44-19-15-42(40-70)16-20-44)72-61-31-23-47(67(7,8)9)35-55(61)56-36-48(68(10,11)12)24-32-62(56)72/h13-38H,1-12H3.

What are the key properties of 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile?

4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile has a molecular weight of 935.27 g/mol, XLogP of 18.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 89064691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).