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

C46H50N4O — CID 153413068

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

9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153413068) has the molecular formula C46H50N4O and a molecular weight of 674.93 g/mol. Its IUPAC name is 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153413068
• Molecular Formula: C46H50N4O
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.40
• IUPAC Name: 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• SMILES: CCCC(C)c1c(C)c(C)c(C)c(C(C)CCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
• InChI: InChI=1S/C46H50N4O/c1-9-14-30(4)44-33(7)32(6)34(8)45(31(5)15-10-2)46(44)35-27-48-49(28-35)36-16-13-17-37(25-36)51-38-20-21-40-39-18-11-12-19-41(39)50(42(40)26-38)43-24-29(3)22-23-47-43/h11-13,16-28,30-31H,9-10,14-15H2,1-8H3
• InChIKey: BPGZBMKHUYKFTJ-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	12.86
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-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole (CID 153413068) is 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-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-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole is CCCC(C)c1c(C)c(C)c(C)c(C(C)CCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.

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

The InChIKey is BPGZBMKHUYKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O/c1-9-14-30(4)44-33(7)32(6)34(8)45(31(5)15-10-2)46(44)35-27-48-49(28-35)36-16-13-17-37(25-36)51-38-20-21-40-39-18-11-12-19-41(39)50(42(40)26-38)43-24-29(3)22-23-47-43/h11-13,16-28,30-31H,9-10,14-15H2,1-8H3.

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

9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 674.93 g/mol, XLogP of 12.86, 11 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-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153413068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).