(2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine

C62H62N2O2 — CID 172526071

About (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine

(2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine (PubChem CID 172526071) has the molecular formula C62H62N2O2 and a molecular weight of 880.27 g/mol. Its IUPAC name is (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine
• PubChem CID: 172526071
• Molecular Formula: C62H62N2O2
• Molecular Weight: 880.27 g/mol
• Exact Mass: 879.56
• IUPAC Name: (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine
• SMILES: [H]/N=C/C(=C(\C=C(/C)c1cc(Oc2cc(-c3cc(-c4ccc(-c5ccc(C6([2H])CCC(C)(C)CC6)cc5C)cc4C)c(C)cn3)c3oc4cc(C([2H])([2H])[2H])ccc4c3c2)c(C([2H])([2H])[2H])c(-c2ccccc2)c1)C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C62H62N2O2/c1-37-16-19-53-56-32-50(65-59-31-49(39(3)27-38(2)42(6)35-63)30-55(44(59)8)46-14-12-11-13-15-46)33-57(61(56)66-60(53)26-37)58-34-54(43(7)36-64-58)52-21-18-48(29-41(52)5)51-20-17-47(28-40(51)4)45-22-24-62(9,10)25-23-45/h11-21,26-36,45,63H,22-25H2,1-10H3/b39-27+,42-38-,63-35+/i1D3,2D3,6D3,8D3,45D
• InChIKey: NFVAZIDFWASJOU-CGDTWXDBSA-N
• XLogP: 18.06
• TPSA: 59.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.27
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine?

The IUPAC name of (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine (CID 172526071) is (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine.

What is the SMILES notation for (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine?

The canonical SMILES for (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine is [H]/N=C/C(=C(\C=C(/C)c1cc(Oc2cc(-c3cc(-c4ccc(-c5ccc(C6([2H])CCC(C)(C)CC6)cc5C)cc4C)c(C)cn3)c3oc4cc(C([2H])([2H])[2H])ccc4c3c2)c(C([2H])([2H])[2H])c(-c2ccccc2)c1)C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine?

The InChIKey is NFVAZIDFWASJOU-CGDTWXDBSA-N. The full InChI is InChI=1S/C62H62N2O2/c1-37-16-19-53-56-32-50(65-59-31-49(39(3)27-38(2)42(6)35-63)30-55(44(59)8)46-14-12-11-13-15-46)33-57(61(56)66-60(53)26-37)58-34-54(43(7)36-64-58)52-21-18-48(29-41(52)5)51-20-17-47(28-40(51)4)45-22-24-62(9,10)25-23-45/h11-21,26-36,45,63H,22-25H2,1-10H3/b39-27+,42-38-,63-35+/i1D3,2D3,6D3,8D3,45D.

What are the key properties of (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine?

(2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine has a molecular weight of 880.27 g/mol, XLogP of 18.06, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-[3-[4-[4-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-2-methylphenyl]-5-methyl-2-pyridinyl]-7-(trideuteriomethyl)dibenzofuran-2-yl]oxy-5-phenyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 172526071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).