3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole

C64H62N4 — CID 59357188

About 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole (PubChem CID 59357188) has the molecular formula C64H62N4 and a molecular weight of 887.23 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole
• PubChem CID: 59357188
• Molecular Formula: C64H62N4
• Molecular Weight: 887.23 g/mol
• Exact Mass: 886.50
• IUPAC Name: 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(-c3cccnc3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3c(-c3cccnc3)c2c1
• InChI: InChI=1S/C64H62N4/c1-61(2,3)41-17-25-55-49(31-41)50-32-42(62(4,5)6)18-26-56(50)67(55)45-21-23-47-53(35-45)59(39-15-13-29-65-37-39)48-24-22-46(36-54(48)60(47)40-16-14-30-66-38-40)68-57-27-19-43(63(7,8)9)33-51(57)52-34-44(64(10,11)12)20-28-58(52)68/h13-38H,1-12H3
• InChIKey: IEYGSRQIBLFPND-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.23
LogP ≤ 5	17.50
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 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole (CID 59357188) is 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(-c3cccnc3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3c(-c3cccnc3)c2c1.

What is the InChIKey of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole?

The InChIKey is IEYGSRQIBLFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N4/c1-61(2,3)41-17-25-55-49(31-41)50-32-42(62(4,5)6)18-26-56(50)67(55)45-21-23-47-53(35-45)59(39-15-13-29-65-37-39)48-24-22-46(36-54(48)60(47)40-16-14-30-66-38-40)68-57-27-19-43(63(7,8)9)33-51(57)52-34-44(64(10,11)12)20-28-58(52)68/h13-38H,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole?

3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole has a molecular weight of 887.23 g/mol, XLogP of 17.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole is sourced from PubChem (CID 59357188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).