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

C41H40N4O3 — CID 153413685

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153413685) has the molecular formula C41H40N4O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153413685
• Molecular Formula: C41H40N4O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.31
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
• SMILES: COc1c(C)c(C)c(C)c(OC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C41H40N4O3/c1-25-26(2)39(46-7)38(40(47-8)27(25)3)28-23-43-44(24-28)30-12-11-13-31(21-30)48-32-16-17-34-33-14-9-10-15-35(33)45(36(34)22-32)37-20-29(18-19-42-37)41(4,5)6/h9-24H,1-8H3
• InChIKey: IPSKCWDBMWKBPX-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 63.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole (CID 153413685) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole is COc1c(C)c(C)c(C)c(OC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1.

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

The InChIKey is IPSKCWDBMWKBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O3/c1-25-26(2)39(46-7)38(40(47-8)27(25)3)28-23-43-44(24-28)30-12-11-13-31(21-30)48-32-16-17-34-33-14-9-10-15-35(33)45(36(34)22-32)37-20-29(18-19-42-37)41(4,5)6/h9-24H,1-8H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 636.80 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153413685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).