3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline

C44H37N3O — CID 176766986

About 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline

3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline (PubChem CID 176766986) has the molecular formula C44H37N3O and a molecular weight of 623.80 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline
• PubChem CID: 176766986
• Molecular Formula: C44H37N3O
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.29
• IUPAC Name: 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline
• SMILES: Cc1cccc(C)c1-c1ccc(-c2cccc(Oc3cc(-c4cc(C(C)(C)C)ccn4)cc4ccn5c6ccccc6cc5c34)c2)nc1
• InChI: InChI=1S/C44H37N3O/c1-28-10-8-11-29(2)42(28)33-16-17-37(46-27-33)30-13-9-14-36(23-30)48-41-25-34(38-26-35(18-20-45-38)44(3,4)5)22-32-19-21-47-39-15-7-6-12-31(39)24-40(47)43(32)41/h6-27H,1-5H3
• InChIKey: KJXUBBBJOLVORT-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 39.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline?

The IUPAC name of 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline (CID 176766986) is 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline.

What is the SMILES notation for 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline?

The canonical SMILES for 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline is Cc1cccc(C)c1-c1ccc(-c2cccc(Oc3cc(-c4cc(C(C)(C)C)ccn4)cc4ccn5c6ccccc6cc5c34)c2)nc1.

What is the InChIKey of 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline?

The InChIKey is KJXUBBBJOLVORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3O/c1-28-10-8-11-29(2)42(28)33-16-17-37(46-27-33)30-13-9-14-36(23-30)48-41-25-34(38-26-35(18-20-45-38)44(3,4)5)22-32-19-21-47-39-15-7-6-12-31(39)24-40(47)43(32)41/h6-27H,1-5H3.

What are the key properties of 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline?

3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline has a molecular weight of 623.80 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline is sourced from PubChem (CID 176766986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).