ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)

C63H105N9O2S — CID 158233351

About ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)

ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene) (PubChem CID 158233351) has the molecular formula C63H105N9O2S and a molecular weight of 1052.66 g/mol. Its IUPAC name is ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene).

Molecular Properties

• Compound Name: ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)
• PubChem CID: 158233351
• Molecular Formula: C63H105N9O2S
• Molecular Weight: 1052.66 g/mol
• Exact Mass: 1051.81
• IUPAC Name: ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)
• SMILES: CC.CC.CC.CC1(C)c2cn[nH]c2C1(C)C.CC1(C)c2nc[nH]c2C1(C)C.CC1(C)c2nc[nH]c2C1(C)C.Cc1nc2c(o1)C(C)(C)C2(C)C.Cc1nc2c(o1)C(C)(C)C2(C)C.Cc1nc2c(s1)C(C)(C)C2(C)C
• InChI: InChI=1S/2C10H15NO.C10H15NS.3C9H14N2.3C2H6/c3*1-6-11-7-8(12-6)10(4,5)9(7,2)3;2*1-8(2)6-7(9(8,3)4)11-5-10-6;1-8(2)6-5-10-11-7(6)9(8,3)4;3*1-2/h3*1-5H3;3*5H,1-4H3,(H,10,11);3*1-2H3
• InChIKey: GEQPMAQRSFIIGP-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 150.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.66
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)?

The IUPAC name of ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene) (CID 158233351) is ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene).

What is the SMILES notation for ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)?

The canonical SMILES for ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene) is CC.CC.CC.CC1(C)c2cn[nH]c2C1(C)C.CC1(C)c2nc[nH]c2C1(C)C.CC1(C)c2nc[nH]c2C1(C)C.Cc1nc2c(o1)C(C)(C)C2(C)C.Cc1nc2c(o1)C(C)(C)C2(C)C.Cc1nc2c(s1)C(C)(C)C2(C)C.

What is the InChIKey of ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)?

The InChIKey is GEQPMAQRSFIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15NO.C10H15NS.3C9H14N2.3C2H6/c3*1-6-11-7-8(12-6)10(4,5)9(7,2)3;2*1-8(2)6-7(9(8,3)4)11-5-10-6;1-8(2)6-5-10-11-7(6)9(8,3)4;3*1-2/h3*1-5H3;3*5H,1-4H3,(H,10,11);3*1-2H3.

What are the key properties of ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene)?

ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene) has a molecular weight of 1052.66 g/mol, XLogP of 17.14, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;bis(3,6,6,7,7-pentamethyl-2-oxa-4-azabicyclo[3.2.0]hepta-1(5),3-diene);3,6,6,7,7-pentamethyl-2-thia-4-azabicyclo[3.2.0]hepta-1(5),3-diene;6,6,7,7-tetramethyl-2,3-diazabicyclo[3.2.0]hepta-1(5),3-diene;bis(6,6,7,7-tetramethyl-2,4-diazabicyclo[3.2.0]hepta-1(5),2-diene) is sourced from PubChem (CID 158233351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).