3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole

C62H62N4 — CID 122433856

About 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole

3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole (PubChem CID 122433856) has the molecular formula C62H62N4 and a molecular weight of 863.21 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
• PubChem CID: 122433856
• Molecular Formula: C62H62N4
• Molecular Weight: 863.21 g/mol
• Exact Mass: 862.50
• IUPAC Name: 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ncccc2-c2cccnc2-c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1
• InChI: InChI=1S/C62H62N4/c1-59(2,3)41-23-27-53-49(35-41)50-36-42(60(4,5)6)24-28-54(50)65(53)45-19-13-17-39(33-45)57-47(21-15-31-63-57)48-22-16-32-64-58(48)40-18-14-20-46(34-40)66-55-29-25-43(61(7,8)9)37-51(55)52-38-44(62(10,11)12)26-30-56(52)66/h13-38H,1-12H3
• InChIKey: RZFXEHZUXISGDD-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.21
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole (CID 122433856) is 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole.

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

The canonical SMILES for 3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2ncccc2-c2cccnc2-c2cccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1.

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

The InChIKey is RZFXEHZUXISGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N4/c1-59(2,3)41-23-27-53-49(35-41)50-36-42(60(4,5)6)24-28-54(50)65(53)45-19-13-17-39(33-45)57-47(21-15-31-63-57)48-22-16-32-64-58(48)40-18-14-20-46(34-40)66-55-29-25-43(61(7,8)9)37-51(55)52-38-44(62(10,11)12)26-30-56(52)66/h13-38H,1-12H3.

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

3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole has a molecular weight of 863.21 g/mol, XLogP of 16.86, 5 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-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole is sourced from PubChem (CID 122433856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).