3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole

C68H66N4 — CID 170672621

About 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole

3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole (PubChem CID 170672621) has the molecular formula C68H66N4 and a molecular weight of 939.30 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
• PubChem CID: 170672621
• Molecular Formula: C68H66N4
• Molecular Weight: 939.30 g/mol
• Exact Mass: 938.53
• IUPAC Name: 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C68H66N4/c1-65(2,3)45-30-34-58-51(38-45)52-39-46(66(4,5)6)31-35-59(52)71(58)57-28-20-19-26-49(57)63-50(64-69-55(43-22-15-13-16-23-43)42-56(70-64)44-24-17-14-18-25-44)27-21-29-62(63)72-60-36-32-47(67(7,8)9)40-53(60)54-41-48(68(10,11)12)33-37-61(54)72/h13-42H,1-12H3
• InChIKey: KCKPTXLBRZDCTB-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.30
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole (CID 170672621) is 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccccc1-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole?

The InChIKey is KCKPTXLBRZDCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N4/c1-65(2,3)45-30-34-58-51(38-45)52-39-46(66(4,5)6)31-35-59(52)71(58)57-28-20-19-26-49(57)63-50(64-69-55(43-22-15-13-16-23-43)42-56(70-64)44-24-17-14-18-25-44)27-21-29-62(63)72-60-36-32-47(67(7,8)9)40-53(60)54-41-48(68(10,11)12)33-37-61(54)72/h13-42H,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole?

3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole has a molecular weight of 939.30 g/mol, XLogP of 18.53, 6 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-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 170672621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).