2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol

C47H35N3OS — CID 140846298

About 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol

2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol (PubChem CID 140846298) has the molecular formula C47H35N3OS and a molecular weight of 689.88 g/mol. Its IUPAC name is 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol
• PubChem CID: 140846298
• Molecular Formula: C47H35N3OS
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.25
• IUPAC Name: 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol
• SMILES: Cc1cc(C)c(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccn4)c4cccc5ccccc45)cc4c3sc3ccccc34)c2)c(C)c1
• InChI: InChI=1S/C47H35N3OS/c1-29-23-30(2)46(31(3)24-29)33-25-40(37-17-6-8-19-43(37)51)49-41(26-33)39-28-34(27-38-36-16-7-9-20-44(36)52-47(38)39)50(45-21-10-11-22-48-45)42-18-12-14-32-13-4-5-15-35(32)42/h4-28,51H,1-3H3
• InChIKey: QCAYIPUDTNFHJI-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol?

The IUPAC name of 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol (CID 140846298) is 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol is Cc1cc(C)c(-c2cc(-c3ccccc3O)nc(-c3cc(N(c4ccccn4)c4cccc5ccccc45)cc4c3sc3ccccc34)c2)c(C)c1.

What is the InChIKey of 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol?

The InChIKey is QCAYIPUDTNFHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3OS/c1-29-23-30(2)46(31(3)24-29)33-25-40(37-17-6-8-19-43(37)51)49-41(26-33)39-28-34(27-38-36-16-7-9-20-44(36)52-47(38)39)50(45-21-10-11-22-48-45)42-18-12-14-32-13-4-5-15-35(32)42/h4-28,51H,1-3H3.

What are the key properties of 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol?

2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol has a molecular weight of 689.88 g/mol, XLogP of 13.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[naphthalen-1-yl(pyridin-2-yl)amino]dibenzothiophen-4-yl]-4-(2,4,6-trimethylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 140846298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).