2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol

C48H53N3OSi — CID 154589860

About 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol

2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154589860) has the molecular formula C48H53N3OSi and a molecular weight of 716.06 g/mol. Its IUPAC name is 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

• Compound Name: 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
• PubChem CID: 154589860
• Molecular Formula: C48H53N3OSi
• Molecular Weight: 716.06 g/mol
• Exact Mass: 715.40
• IUPAC Name: 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2nc3c(cc2C(C)(C)C)c2cc(C(C)(C)C)ccc2n3-c2ccccc2O)cc([Si](C)(C)c2cc(-c3ccccc3)ccn2)c1
• InChI: InChI=1S/C48H53N3OSi/c1-46(2,3)34-21-22-40-37(29-34)38-30-39(48(7,8)9)44(50-45(38)51(40)41-19-15-16-20-42(41)52)33-25-35(47(4,5)6)28-36(26-33)53(10,11)43-27-32(23-24-49-43)31-17-13-12-14-18-31/h12-30,52H,1-11H3
• InChIKey: MUVPVNOAMKBBOM-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.06
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The IUPAC name of 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol (CID 154589860) is 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol.

What is the SMILES notation for 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The canonical SMILES for 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol is CC(C)(C)c1cc(-c2nc3c(cc2C(C)(C)C)c2cc(C(C)(C)C)ccc2n3-c2ccccc2O)cc([Si](C)(C)c2cc(-c3ccccc3)ccn2)c1.

What is the InChIKey of 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The InChIKey is MUVPVNOAMKBBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N3OSi/c1-46(2,3)34-21-22-40-37(29-34)38-30-39(48(7,8)9)44(50-45(38)51(40)41-19-15-16-20-42(41)52)33-25-35(47(4,5)6)28-36(26-33)53(10,11)43-27-32(23-24-49-43)31-17-13-12-14-18-31/h12-30,52H,1-11H3.

What are the key properties of 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 716.06 g/mol, XLogP of 11.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).