2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C47H52N4O — CID 153413298

About 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153413298) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 153413298
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)Cc1cccc(CC(C)C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)C)c2)c1
• InChI: InChI=1S/C47H52N4O/c1-30(2)21-33-13-12-14-34(22-31(3)4)46(33)36-28-49-50(29-36)38-23-35(32(5)6)24-40(26-38)52-39-17-18-42-41-15-10-11-16-43(41)51(44(42)27-39)45-25-37(19-20-48-45)47(7,8)9/h10-20,23-32H,21-22H2,1-9H3
• InChIKey: KNHKTEQXSUXMGS-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153413298) is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)Cc1cccc(CC(C)C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)C)c2)c1.

What is the InChIKey of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is KNHKTEQXSUXMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-30(2)21-33-13-12-14-34(22-31(3)4)46(33)36-28-49-50(29-36)38-23-35(32(5)6)24-40(26-38)52-39-17-18-42-41-15-10-11-16-43(41)51(44(42)27-39)45-25-37(19-20-48-45)47(7,8)9/h10-20,23-32H,21-22H2,1-9H3.

What are the key properties of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).