2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol

C44H44N4O2 — CID 140874072

About 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 140874072) has the molecular formula C44H44N4O2 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
• PubChem CID: 140874072
• Molecular Formula: C44H44N4O2
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.35
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
• SMILES: Cc1cc(C)c(N(c2cccc(-c3nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc4c3oc3ccccc34)c2)c2ccccn2)c(C)c1
• InChI: InChI=1S/C44H44N4O2/c1-26-21-27(2)39(28(3)22-26)48(36-19-12-13-20-45-36)31-16-14-15-29(23-31)37-41-38(32-17-10-11-18-35(32)50-41)47-42(46-37)33-24-30(43(4,5)6)25-34(40(33)49)44(7,8)9/h10-25,49H,1-9H3
• InChIKey: RFDFONQEHHSWLV-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 75.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol (CID 140874072) is 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol is Cc1cc(C)c(N(c2cccc(-c3nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc4c3oc3ccccc34)c2)c2ccccn2)c(C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?

The InChIKey is RFDFONQEHHSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O2/c1-26-21-27(2)39(28(3)22-26)48(36-19-12-13-20-45-36)31-16-14-15-29(23-31)37-41-38(32-17-10-11-18-35(32)50-41)47-42(46-37)33-24-30(43(4,5)6)25-34(40(33)49)44(7,8)9/h10-25,49H,1-9H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 660.86 g/mol, XLogP of 11.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 140874072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).