1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine

C57H59N3P2 — CID 139052837

About 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine

1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine (PubChem CID 139052837) has the molecular formula C57H59N3P2 and a molecular weight of 848.07 g/mol. Its IUPAC name is 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine.

Molecular Properties

• Compound Name: 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine
• PubChem CID: 139052837
• Molecular Formula: C57H59N3P2
• Molecular Weight: 848.07 g/mol
• Exact Mass: 847.42
• IUPAC Name: 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine
• SMILES: Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2-n2p[n+](-c3c(-c4c(C)cc(C)cc4C)cccc3-c3c(C)cc(C)cc3C)[p-]/c2=N\c2c(C)cccc2C)c(C)c1
• InChI: InChI=1S/C57H59N3P2/c1-32-24-38(7)50(39(8)25-32)46-20-16-21-47(51-40(9)26-33(2)27-41(51)10)55(46)59-57(58-54-36(5)18-15-19-37(54)6)61-60(62-59)56-48(52-42(11)28-34(3)29-43(52)12)22-17-23-49(56)53-44(13)30-35(4)31-45(53)14/h15-31H,1-14H3/b58-57-
• InChIKey: NVPOHHOQFZOAHP-RMAUGIHPSA-N
• XLogP: 15.85
• TPSA: 21.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.07
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine?

The IUPAC name of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine (CID 139052837) is 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine.

What is the SMILES notation for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine?

The canonical SMILES for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2-n2p[n+](-c3c(-c4c(C)cc(C)cc4C)cccc3-c3c(C)cc(C)cc3C)[p-]/c2=N\c2c(C)cccc2C)c(C)c1.

What is the InChIKey of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine?

The InChIKey is NVPOHHOQFZOAHP-RMAUGIHPSA-N. The full InChI is InChI=1S/C57H59N3P2/c1-32-24-38(7)50(39(8)25-32)46-20-16-21-47(51-40(9)26-33(2)27-41(51)10)55(46)59-57(58-54-36(5)18-15-19-37(54)6)61-60(62-59)56-48(52-42(11)28-34(3)29-43(52)12)22-17-23-49(56)53-44(13)30-35(4)31-45(53)14/h15-31H,1-14H3/b58-57-.

What are the key properties of 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine?

1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine has a molecular weight of 848.07 g/mol, XLogP of 15.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-N-(2,6-dimethylphenyl)-1-aza-3-azonia-2-phospha-4-phosphanidacyclopent-2-en-5-imine is sourced from PubChem (CID 139052837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).