9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole

C48H54N4O — CID 153414882

About 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole

9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole (PubChem CID 153414882) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153414882
• Molecular Formula: C48H54N4O
• Molecular Weight: 702.99 g/mol
• Exact Mass: 702.43
• IUPAC Name: 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CC(C)CC)c(C)c(C)c(C)c6CC(C)CC)cn5)c4)cc32)c1
• InChI: InChI=1S/C48H54N4O/c1-9-15-36-22-23-49-47(26-36)52-45-19-13-12-18-41(45)42-21-20-40(28-46(42)52)53-39-17-14-16-38(27-39)51-30-37(29-50-51)48-43(24-31(4)10-2)34(7)33(6)35(8)44(48)25-32(5)11-3/h12-14,16-23,26-32H,9-11,15,24-25H2,1-8H3
• InChIKey: PLJXPRNBRXCJCJ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.99
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole (CID 153414882) is 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CC(C)CC)c(C)c(C)c(C)c6CC(C)CC)cn5)c4)cc32)c1.

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

The InChIKey is PLJXPRNBRXCJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-9-15-36-22-23-49-47(26-36)52-45-19-13-12-18-41(45)42-21-20-40(28-46(42)52)53-39-17-14-16-38(27-39)51-30-37(29-50-51)48-43(24-31(4)10-2)34(7)33(6)35(8)44(48)25-32(5)11-3/h12-14,16-23,26-32H,9-11,15,24-25H2,1-8H3.

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

9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 702.99 g/mol, XLogP of 12.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153414882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).