4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol

C36H35N3O2 — CID 164823470

About 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol

4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol (PubChem CID 164823470) has the molecular formula C36H35N3O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol
• PubChem CID: 164823470
• Molecular Formula: C36H35N3O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.27
• IUPAC Name: 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol
• SMILES: CC(C)(C)c1cc(Oc2cccc(-c3cc(C(C)(C)C)ccc3O)c2)nc(-n2c3ccccc3c3cccnc32)c1
• InChI: InChI=1S/C36H35N3O2/c1-35(2,3)24-16-17-31(40)29(20-24)23-11-9-12-26(19-23)41-33-22-25(36(4,5)6)21-32(38-33)39-30-15-8-7-13-27(30)28-14-10-18-37-34(28)39/h7-22,40H,1-6H3
• InChIKey: JOBHJBNUTNRGCJ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol?

The IUPAC name of 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol (CID 164823470) is 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol?

The canonical SMILES for 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol is CC(C)(C)c1cc(Oc2cccc(-c3cc(C(C)(C)C)ccc3O)c2)nc(-n2c3ccccc3c3cccnc32)c1.

What is the InChIKey of 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol?

The InChIKey is JOBHJBNUTNRGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O2/c1-35(2,3)24-16-17-31(40)29(20-24)23-11-9-12-26(19-23)41-33-22-25(36(4,5)6)21-32(38-33)39-30-15-8-7-13-27(30)28-14-10-18-37-34(28)39/h7-22,40H,1-6H3.

What are the key properties of 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol?

4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol has a molecular weight of 541.70 g/mol, XLogP of 9.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-[(4-tert-butyl-6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)oxy]phenyl]phenol is sourced from PubChem (CID 164823470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).