2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol

C58H58N4O2Se2 — CID 176622888

About 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol (PubChem CID 176622888) has the molecular formula C58H58N4O2Se2 and a molecular weight of 1001.05 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol
• PubChem CID: 176622888
• Molecular Formula: C58H58N4O2Se2
• Molecular Weight: 1001.05 g/mol
• Exact Mass: 1002.29
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc(-c6cccc(-c7cccc8[se]c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9O)nc78)c6)ncn5)c4)cccc3[se]2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C58H58N4O2Se2/c1-55(2,3)37-27-41(51(63)43(29-37)57(7,8)9)53-61-49-39(21-15-23-47(49)65-53)33-17-13-19-35(25-33)45-31-46(60-32-59-45)36-20-14-18-34(26-36)40-22-16-24-48-50(40)62-54(66-48)42-28-38(56(4,5)6)30-44(52(42)64)58(10,11)12/h13-32,63-64H,1-12H3
• InChIKey: PBQPRXXKVXUIKG-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.05
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol (CID 176622888) is 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc(-c6cccc(-c7cccc8[se]c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9O)nc78)c6)ncn5)c4)cccc3[se]2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol?

The InChIKey is PBQPRXXKVXUIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4O2Se2/c1-55(2,3)37-27-41(51(63)43(29-37)57(7,8)9)53-61-49-39(21-15-23-47(49)65-53)33-17-13-19-35(25-33)45-31-46(60-32-59-45)36-20-14-18-34(26-36)40-22-16-24-48-50(40)62-54(66-48)42-28-38(56(4,5)6)30-44(52(42)64)58(10,11)12/h13-32,63-64H,1-12H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol has a molecular weight of 1001.05 g/mol, XLogP of 14.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-[6-[3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1,3-benzoselenazol-4-yl]phenyl]pyrimidin-4-yl]phenyl]-1,3-benzoselenazol-2-yl]phenol is sourced from PubChem (CID 176622888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).