2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole

C51H60N4O — CID 153442107

About 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole

2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole (PubChem CID 153442107) has the molecular formula C51H60N4O and a molecular weight of 745.07 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole
• PubChem CID: 153442107
• Molecular Formula: C51H60N4O
• Molecular Weight: 745.07 g/mol
• Exact Mass: 744.48
• IUPAC Name: 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole
• SMILES: CCc1nn(-c2cc(Oc3ccc4c5cc(CCCCC(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CC)c1-c1ccccc1
• InChI: InChI=1S/C51H60N4O/c1-11-44-49(36-20-14-13-15-21-36)45(12-2)55(53-44)39-29-38(51(8,9)10)30-41(32-39)56-40-23-24-42-43-28-35(19-17-16-18-34(3)4)22-25-46(43)54(47(42)33-40)48-31-37(26-27-52-48)50(5,6)7/h13-15,20-34H,11-12,16-19H2,1-10H3
• InChIKey: VMHKQGYASJYFDY-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.07
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole (CID 153442107) is 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole is CCc1nn(-c2cc(Oc3ccc4c5cc(CCCCC(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CC)c1-c1ccccc1.

What is the InChIKey of 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole?

The InChIKey is VMHKQGYASJYFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O/c1-11-44-49(36-20-14-13-15-21-36)45(12-2)55(53-44)39-29-38(51(8,9)10)30-41(32-39)56-40-23-24-42-43-28-35(19-17-16-18-34(3)4)22-25-46(43)54(47(42)33-40)48-31-37(26-27-52-48)50(5,6)7/h13-15,20-34H,11-12,16-19H2,1-10H3.

What are the key properties of 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole?

2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole has a molecular weight of 745.07 g/mol, XLogP of 13.91, 12 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-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5-methylhexyl)carbazole is sourced from PubChem (CID 153442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).