9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole

C44H46N4O — CID 153414964

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153414964) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153414964
• Molecular Formula: C44H46N4O
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
• SMILES: Cc1cc(C)c(C)c(-c2cnn(-c3cc(CC(C)C)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c2)c1C
• InChI: InChI=1S/C44H46N4O/c1-27(2)18-32-20-35(47-26-33(25-46-47)43-30(5)28(3)19-29(4)31(43)6)23-37(21-32)49-36-14-15-39-38-12-10-11-13-40(38)48(41(39)24-36)42-22-34(16-17-45-42)44(7,8)9/h10-17,19-27H,18H2,1-9H3
• InChIKey: SOXAIHLDEGVISQ-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole (CID 153414964) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole is Cc1cc(C)c(C)c(-c2cnn(-c3cc(CC(C)C)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c2)c1C.

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

The InChIKey is SOXAIHLDEGVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-27(2)18-32-20-35(47-26-33(25-46-47)43-30(5)28(3)19-29(4)31(43)6)23-37(21-32)49-36-14-15-39-38-12-10-11-13-40(38)48(41(39)24-36)42-22-34(16-17-45-42)44(7,8)9/h10-17,19-27H,18H2,1-9H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 646.88 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153414964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).