9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole

C45H52N4O — CID 153416836

About 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole

9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (PubChem CID 153416836) has the molecular formula C45H52N4O and a molecular weight of 664.94 g/mol. Its IUPAC name is 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• PubChem CID: 153416836
• Molecular Formula: C45H52N4O
• Molecular Weight: 664.94 g/mol
• Exact Mass: 664.41
• IUPAC Name: 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• SMILES: CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5CC(C)C)c4)cc32)c1
• InChI: InChI=1S/C45H52N4O/c1-10-33-17-18-46-43(22-33)48-40-14-12-11-13-38(40)39-16-15-36(26-41(39)48)50-37-24-34(28(4)5)23-35(25-37)49-42(19-27(2)3)45(32(9)47-49)44-30(7)20-29(6)21-31(44)8/h11-18,20,22-29,31,44H,10,19,21H2,1-9H3/t29-,31-,44?/m0/s1
• InChIKey: PQVUWKSSLHAKPQ-LLOGWNIDSA-N
• XLogP: 12.06
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	12.06
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-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The IUPAC name of 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (CID 153416836) is 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

What is the SMILES notation for 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The canonical SMILES for 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5CC(C)C)c4)cc32)c1.

What is the InChIKey of 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The InChIKey is PQVUWKSSLHAKPQ-LLOGWNIDSA-N. The full InChI is InChI=1S/C45H52N4O/c1-10-33-17-18-46-43(22-33)48-40-14-12-11-13-38(40)39-16-15-36(26-41(39)48)50-37-24-34(28(4)5)23-35(25-37)49-42(19-27(2)3)45(32(9)47-49)44-30(7)20-29(6)21-31(44)8/h11-18,20,22-29,31,44H,10,19,21H2,1-9H3/t29-,31-,44?/m0/s1.

What are the key properties of 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole has a molecular weight of 664.94 g/mol, XLogP of 12.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is sourced from PubChem (CID 153416836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).