2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol

C48H43N5O3 — CID 140874050

About 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol

2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol (PubChem CID 140874050) has the molecular formula C48H43N5O3 and a molecular weight of 737.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol
• PubChem CID: 140874050
• Molecular Formula: C48H43N5O3
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.34
• IUPAC Name: 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol
• SMILES: Cc1ccnc(C)c1N(c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3oc4ccccc4c3n2)c2c(c1)oc1ccccc12)c1ccccn1
• InChI: InChI=1S/C48H43N5O3/c1-27-20-22-49-28(2)43(27)53(39-19-13-14-21-50-39)30-25-33(40-31-15-9-11-17-36(31)55-38(40)26-30)46-51-41-32-16-10-12-18-37(32)56-45(41)42(52-46)34-23-29(47(3,4)5)24-35(44(34)54)48(6,7)8/h9-26,54H,1-8H3
• InChIKey: PRESNAGNDXJYPX-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol (CID 140874050) is 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol is Cc1ccnc(C)c1N(c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3oc4ccccc4c3n2)c2c(c1)oc1ccccc12)c1ccccn1.

What is the InChIKey of 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol?

The InChIKey is PRESNAGNDXJYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N5O3/c1-27-20-22-49-28(2)43(27)53(39-19-13-14-21-50-39)30-25-33(40-31-15-9-11-17-36(31)55-38(40)26-30)46-51-41-32-16-10-12-18-37(32)56-45(41)42(52-46)34-23-29(47(3,4)5)24-35(44(34)54)48(6,7)8/h9-26,54H,1-8H3.

What are the key properties of 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol?

2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol has a molecular weight of 737.90 g/mol, XLogP of 12.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[2-[3-[(2,4-dimethyl-3-pyridinyl)-pyridin-2-ylamino]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenol is sourced from PubChem (CID 140874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).