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

C42H46N4O — CID 153416341

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

9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole (PubChem CID 153416341) has the molecular formula C42H46N4O and a molecular weight of 622.86 g/mol. Its IUPAC name is 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153416341
• Molecular Formula: C42H46N4O
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.37
• IUPAC Name: 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole
• SMILES: CC1=CCC[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C(C)C)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C42H46N4O/c1-26(2)42(7,8)31-21-22-43-39(23-31)45-37-18-10-9-17-35(37)36-20-19-34(25-38(36)45)47-33-16-12-15-32(24-33)46-30(6)41(29(5)44-46)40-27(3)13-11-14-28(40)4/h9-10,12-13,15-26,28,40H,11,14H2,1-8H3/t28-,40?/m0/s1
• InChIKey: HBJMLECKOJLOAF-FIOFNDLRSA-N
• XLogP: 11.17
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	11.17
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 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole (CID 153416341) is 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole is CC1=CCC[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C(C)C)ccn5)c4c3)c2)c1C.

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

The InChIKey is HBJMLECKOJLOAF-FIOFNDLRSA-N. The full InChI is InChI=1S/C42H46N4O/c1-26(2)42(7,8)31-21-22-43-39(23-31)45-37-18-10-9-17-35(37)36-20-19-34(25-38(36)45)47-33-16-12-15-32(24-33)46-30(6)41(29(5)44-46)40-27(3)13-11-14-28(40)4/h9-10,12-13,15-26,28,40H,11,14H2,1-8H3/t28-,40?/m0/s1.

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

9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole has a molecular weight of 622.86 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,3-dimethylbutan-2-yl)-2-pyridinyl]-2-[3-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153416341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).