2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C43H48N4O2 — CID 160939690

About 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 160939690) has the molecular formula C43H48N4O2 and a molecular weight of 652.88 g/mol. Its IUPAC name is 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 160939690
• Molecular Formula: C43H48N4O2
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.38
• IUPAC Name: 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: CCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)cc(-n2nc(CC)c([C@@H]3C(C)=CC(C)C[C@@H]3C)c2CC)c1
• InChI: InChI=1S/C43H48N4O2/c1-8-13-30-22-31(47-38(10-3)43(37(9-2)45-47)42-28(5)20-27(4)21-29(42)6)24-34(23-30)49-33-16-17-36-35-14-11-12-15-39(35)46(40(36)25-33)41-26-32(48-7)18-19-44-41/h11-12,14-20,22-27,29,42H,8-10,13,21H2,1-7H3/t27?,29-,42+/m0/s1
• InChIKey: LJPAKGVIYYOLBL-XRWYRMRHSA-N
• XLogP: 10.95
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 160939690) is 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(OC)ccn4)c3c2)cc(-n2nc(CC)c([C@@H]3C(C)=CC(C)C[C@@H]3C)c2CC)c1.

What is the InChIKey of 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The InChIKey is LJPAKGVIYYOLBL-XRWYRMRHSA-N. The full InChI is InChI=1S/C43H48N4O2/c1-8-13-30-22-31(47-38(10-3)43(37(9-2)45-47)42-28(5)20-27(4)21-29(42)6)24-34(23-30)49-33-16-17-36-35-14-11-12-15-39(35)46(40(36)25-33)41-26-32(48-7)18-19-44-41/h11-12,14-20,22-27,29,42H,8-10,13,21H2,1-7H3/t27?,29-,42+/m0/s1.

What are the key properties of 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 652.88 g/mol, XLogP of 10.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-diethyl-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 160939690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).