3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole

C52H59N3 — CID 164731233

About 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole

3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole (PubChem CID 164731233) has the molecular formula C52H59N3 and a molecular weight of 726.07 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
• PubChem CID: 164731233
• Molecular Formula: C52H59N3
• Molecular Weight: 726.07 g/mol
• Exact Mass: 725.47
• IUPAC Name: 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
• SMILES: CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3c(-c5ccccn5)cc(C(C)(C)C)cc34)c2)nc1
• InChI: InChI=1S/C52H59N3/c1-31(2)39-24-36(50(5,6)7)25-40(32(3)4)47(39)35-20-21-45(54-30-35)34-18-16-17-33(23-34)41-26-37(51(8,9)10)27-42-43-28-38(52(11,12)13)29-44(49(43)55-48(41)42)46-19-14-15-22-53-46/h14-32,55H,1-13H3
• InChIKey: OKFQZPGJFLFMRG-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.07
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The IUPAC name of 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole (CID 164731233) is 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole.

What is the SMILES notation for 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The canonical SMILES for 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3c(-c5ccccn5)cc(C(C)(C)C)cc34)c2)nc1.

What is the InChIKey of 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The InChIKey is OKFQZPGJFLFMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N3/c1-31(2)39-24-36(50(5,6)7)25-40(32(3)4)47(39)35-20-21-45(54-30-35)34-18-16-17-33(23-34)41-26-37(51(8,9)10)27-42-43-28-38(52(11,12)13)29-44(49(43)55-48(41)42)46-19-14-15-22-53-46/h14-32,55H,1-13H3.

What are the key properties of 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole has a molecular weight of 726.07 g/mol, XLogP of 14.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1-[3-[5-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole is sourced from PubChem (CID 164731233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).