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

C44H50N4O — CID 153416075

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (PubChem CID 153416075) has the molecular formula C44H50N4O and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• PubChem CID: 153416075
• Molecular Formula: C44H50N4O
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.40
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• SMILES: CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=CCC[C@@H]6C)c5C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C44H50N4O/c1-9-10-16-32-21-22-45-41(23-32)47-39-18-12-11-17-37(39)38-20-19-35(27-40(38)47)49-36-25-33(44(6,7)8)24-34(26-36)48-31(5)43(30(4)46-48)42-28(2)14-13-15-29(42)3/h11-12,14,17-27,29,42H,9-10,13,15-16H2,1-8H3/t29-,42?/m0/s1
• InChIKey: FHOHFXVIXVUCDH-OGIPZDPZSA-N
• XLogP: 11.87
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	11.87
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-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (CID 153416075) is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=CCC[C@@H]6C)c5C)cc(C(C)(C)C)c4)cc32)c1.

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

The InChIKey is FHOHFXVIXVUCDH-OGIPZDPZSA-N. The full InChI is InChI=1S/C44H50N4O/c1-9-10-16-32-21-22-45-41(23-32)47-39-18-12-11-17-37(39)38-20-19-35(27-40(38)47)49-36-25-33(44(6,7)8)24-34(26-36)48-31(5)43(30(4)46-48)42-28(2)14-13-15-29(42)3/h11-12,14,17-27,29,42H,9-10,13,15-16H2,1-8H3/t29-,42?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole has a molecular weight of 650.91 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).