4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C40H43N2O+ — CID 166051618

About 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051618) has the molecular formula C40H43N2O+ and a molecular weight of 568.80 g/mol. Its IUPAC name is 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051618
• Molecular Formula: C40H43N2O+
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.34
• IUPAC Name: 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: [2H]C1(c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)CCC3(C)C)CCCCC1
• InChI: InChI=1S/C40H43N2O/c1-25-15-17-29-30-18-16-27(24-41)34(38(30)43-37(29)33(25)32-14-10-11-23-42(32)6)31-20-19-28(26-12-8-7-9-13-26)35-36(31)40(4,5)22-21-39(35,2)3/h10-11,14-20,23,26H,7-9,12-13,21-22H2,1-6H3/q+1/i26D
• InChIKey: ZYJOECNFDYGCIL-HKAOEGRMSA-N
• XLogP: 10.32
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166051618) is 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1(c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c3c2C(C)(C)CCC3(C)C)CCCCC1.

What is the InChIKey of 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is ZYJOECNFDYGCIL-HKAOEGRMSA-N. The full InChI is InChI=1S/C40H43N2O/c1-25-15-17-29-30-18-16-27(24-41)34(38(30)43-37(29)33(25)32-14-10-11-23-42(32)6)31-20-19-28(26-12-8-7-9-13-26)35-36(31)40(4,5)22-21-39(35,2)3/h10-11,14-20,23,26H,7-9,12-13,21-22H2,1-6H3/q+1/i26D.

What are the key properties of 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 568.80 g/mol, XLogP of 10.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-deuteriocyclohexyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).