2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole

C30H34GeN2O2 — CID 176802747

About 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole

2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole (PubChem CID 176802747) has the molecular formula C30H34GeN2O2 and a molecular weight of 531.25 g/mol. Its IUPAC name is 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole
• PubChem CID: 176802747
• Molecular Formula: C30H34GeN2O2
• Molecular Weight: 531.25 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3oc(C(C)(C)C)nc32)cc1C1([2H])CC[Ge](C)(C)CC1
• InChI: InChI=1S/C30H34GeN2O2/c1-18-17-32-24(16-23(18)19-12-14-31(5,6)15-13-19)22-9-7-8-20-21-10-11-25-26(28(21)35-27(20)22)33-29(34-25)30(2,3)4/h7-11,16-17,19H,12-15H2,1-6H3/i1D3,19D
• InChIKey: QVZIWZYREHIXNK-XWAQUYIZSA-N
• XLogP: 8.98
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.25
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole?

The IUPAC name of 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole (CID 176802747) is 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole.

What is the SMILES notation for 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole?

The canonical SMILES for 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3oc(C(C)(C)C)nc32)cc1C1([2H])CC[Ge](C)(C)CC1.

What is the InChIKey of 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole?

The InChIKey is QVZIWZYREHIXNK-XWAQUYIZSA-N. The full InChI is InChI=1S/C30H34GeN2O2/c1-18-17-32-24(16-23(18)19-12-14-31(5,6)15-13-19)22-9-7-8-20-21-10-11-25-26(28(21)35-27(20)22)33-29(34-25)30(2,3)4/h7-11,16-17,19H,12-15H2,1-6H3/i1D3,19D.

What are the key properties of 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole?

2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole has a molecular weight of 531.25 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole is sourced from PubChem (CID 176802747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).