9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole

C40H44N4O — CID 162503325

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole (PubChem CID 162503325) has the molecular formula C40H44N4O and a molecular weight of 599.84 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole
• PubChem CID: 162503325
• Molecular Formula: C40H44N4O
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)[C@@H]2C1C1C=C[C@@H]2C1
• InChI: InChI=1S/C40H44N4O/c1-39(2,3)27-16-17-41-36(21-27)44-34-11-9-8-10-32(34)33-15-14-30(23-35(33)44)45-31-20-28(40(4,5)6)19-29(22-31)43-24-42(7)37-25-12-13-26(18-25)38(37)43/h8-17,19-23,25-26,37-38H,18,24H2,1-7H3/t25?,26-,37?,38+/m1/s1/i7D3
• InChIKey: ARUXNJNWVPDEGV-XGYJOZBTSA-N
• XLogP: 9.22
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole (CID 162503325) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole is [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)[C@@H]2C1C1C=C[C@@H]2C1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole?

The InChIKey is ARUXNJNWVPDEGV-XGYJOZBTSA-N. The full InChI is InChI=1S/C40H44N4O/c1-39(2,3)27-16-17-41-36(21-27)44-34-11-9-8-10-32(34)33-15-14-30(23-35(33)44)45-31-20-28(40(4,5)6)19-29(22-31)43-24-42(7)37-25-12-13-26(18-25)38(37)43/h8-17,19-23,25-26,37-38H,18,24H2,1-7H3/t25?,26-,37?,38+/m1/s1/i7D3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole has a molecular weight of 599.84 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[(1S,2S)-5-(trideuteriomethyl)-3,5-diazatricyclo[5.2.1.02,6]dec-8-en-3-yl]phenoxy]carbazole is sourced from PubChem (CID 162503325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).