2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

C48H58N4O — CID 160946532

About 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 160946532) has the molecular formula C48H58N4O and a molecular weight of 707.02 g/mol. Its IUPAC name is 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 160946532
• Molecular Formula: C48H58N4O
• Molecular Weight: 707.02 g/mol
• Exact Mass: 706.46
• IUPAC Name: 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c([C@H]6C(C(C)(C)C)=C[C@H](C)CC6C(C)(C)C)c5C)c4)cc32)c1
• InChI: InChI=1S/C48H58N4O/c1-13-33-20-21-49-44(24-33)51-42-17-15-14-16-38(42)39-19-18-36(28-43(39)51)53-37-26-34(29(2)3)25-35(27-37)52-32(6)45(31(5)50-52)46-40(47(7,8)9)22-30(4)23-41(46)48(10,11)12/h14-22,24-30,41,46H,13,23H2,1-12H3/t30-,41?,46-/m0/s1
• InChIKey: FPPRBYBKTUJPQH-ODCPZYOHSA-N
• XLogP: 13.22
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.02
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 160946532) is 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c([C@H]6C(C(C)(C)C)=C[C@H](C)CC6C(C)(C)C)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The InChIKey is FPPRBYBKTUJPQH-ODCPZYOHSA-N. The full InChI is InChI=1S/C48H58N4O/c1-13-33-20-21-49-44(24-33)51-42-17-15-14-16-38(42)39-19-18-36(28-43(39)51)53-37-26-34(29(2)3)25-35(27-37)52-32(6)45(31(5)50-52)46-40(47(7,8)9)22-30(4)23-41(46)48(10,11)12/h14-22,24-30,41,46H,13,23H2,1-12H3/t30-,41?,46-/m0/s1.

What are the key properties of 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 707.02 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1R,4R)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 160946532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).