9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole

C45H48N4O — CID 153413645

About 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole

9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153413645) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153413645
• Molecular Formula: C45H48N4O
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.38
• IUPAC Name: 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• SMILES: CCc1c(CC)c(C(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2)c(C(C)C)c1CC
• InChI: InChI=1S/C45H48N4O/c1-9-35-36(10-2)43(28(4)5)45(44(29(6)7)37(35)11-3)31-26-47-48(27-31)32-15-14-16-33(24-32)50-34-19-20-39-38-17-12-13-18-40(38)49(41(39)25-34)42-23-30(8)21-22-46-42/h12-29H,9-11H2,1-8H3
• InChIKey: ZKPAQHRVHTZDPH-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole (CID 153413645) is 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole is CCc1c(CC)c(C(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2)c(C(C)C)c1CC.

What is the InChIKey of 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The InChIKey is ZKPAQHRVHTZDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-9-35-36(10-2)43(28(4)5)45(44(29(6)7)37(35)11-3)31-26-47-48(27-31)32-15-14-16-33(24-32)50-34-19-20-39-38-17-12-13-18-40(38)49(41(39)25-34)42-23-30(8)21-22-46-42/h12-29H,9-11H2,1-8H3.

What are the key properties of 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153413645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).