2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole

C53H47N5O — CID 169031348

About 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole

2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole (PubChem CID 169031348) has the molecular formula C53H47N5O and a molecular weight of 769.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole
• PubChem CID: 169031348
• Molecular Formula: C53H47N5O
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.38
• IUPAC Name: 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c(c2)n(-c2cc(C(C)(C)c4ccccc4)ccn2)c2c4ccccc4n(-c4ccccc4)c32)cc(N2C=CN(c3ccccc3)C2)c1
• InChI: InChI=1S/C53H47N5O/c1-52(2,3)39-31-42(56-30-29-55(36-56)40-19-11-7-12-20-40)34-44(32-39)59-43-25-26-46-48(35-43)58(49-33-38(27-28-54-49)53(4,5)37-17-9-6-10-18-37)51-45-23-15-16-24-47(45)57(50(46)51)41-21-13-8-14-22-41/h6-35H,36H2,1-5H3
• InChIKey: WXBUARAHOWUBNW-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole?

The IUPAC name of 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole (CID 169031348) is 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole.

What is the SMILES notation for 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole?

The canonical SMILES for 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole is CC(C)(C)c1cc(Oc2ccc3c(c2)n(-c2cc(C(C)(C)c4ccccc4)ccn2)c2c4ccccc4n(-c4ccccc4)c32)cc(N2C=CN(c3ccccc3)C2)c1.

What is the InChIKey of 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole?

The InChIKey is WXBUARAHOWUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N5O/c1-52(2,3)39-31-42(56-30-29-55(36-56)40-19-11-7-12-20-40)34-44(32-39)59-43-25-26-46-48(35-43)58(49-33-38(27-28-54-49)53(4,5)37-17-9-6-10-18-37)51-45-23-15-16-24-47(45)57(50(46)51)41-21-13-8-14-22-41/h6-35H,36H2,1-5H3.

What are the key properties of 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole?

2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole has a molecular weight of 769.99 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(3-phenyl-2H-imidazol-1-yl)phenoxy]-5-phenyl-10-[4-(2-phenylpropan-2-yl)-2-pyridinyl]indolo[3,2-b]indole is sourced from PubChem (CID 169031348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).