2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C41H44N4O — CID 153417555

About 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153417555) has the molecular formula C41H44N4O and a molecular weight of 608.83 g/mol. Its IUPAC name is 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 153417555
• Molecular Formula: C41H44N4O
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.35
• IUPAC Name: 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CCC1=C[C@H](C)C[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C41H44N4O/c1-8-30-21-26(4)20-27(5)40(30)41-28(6)43-45(29(41)7)32-12-11-13-33(23-32)46-34-16-17-36-35-14-9-10-15-37(35)44(38(36)24-34)39-22-31(25(2)3)18-19-42-39/h9-19,21-27,40H,8,20H2,1-7H3/t26-,27+,40?/m1/s1
• InChIKey: DAVXXTBENLDGSF-DYXXOGQKSA-N
• XLogP: 10.99
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	10.99
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-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153417555) is 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCC1=C[C@H](C)C[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)c2)c1C.

What is the InChIKey of 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is DAVXXTBENLDGSF-DYXXOGQKSA-N. The full InChI is InChI=1S/C41H44N4O/c1-8-30-21-26(4)20-27(5)40(30)41-28(6)43-45(29(41)7)32-12-11-13-33(23-32)46-34-16-17-36-35-14-9-10-15-37(35)44(38(36)24-34)39-22-31(25(2)3)18-19-42-39/h9-19,21-27,40H,8,20H2,1-7H3/t26-,27+,40?/m1/s1.

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

2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 608.83 g/mol, XLogP of 10.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4R,6S)-2-ethyl-4,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).