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

C49H56N4O — CID 153413300

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

2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole (PubChem CID 153413300) has the molecular formula C49H56N4O and a molecular weight of 717.01 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole
• PubChem CID: 153413300
• Molecular Formula: C49H56N4O
• Molecular Weight: 717.01 g/mol
• Exact Mass: 716.45
• IUPAC Name: 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole
• SMILES: CC(C)CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CCC(C)(C)C)cccc6CCC(C)(C)C)cn5)c4)cc32)c1
• InChI: InChI=1S/C49H56N4O/c1-34(2)19-20-35-25-28-50-46(29-35)53-44-18-10-9-17-42(44)43-22-21-41(31-45(43)53)54-40-16-12-15-39(30-40)52-33-38(32-51-52)47-36(23-26-48(3,4)5)13-11-14-37(47)24-27-49(6,7)8/h9-18,21-22,25,28-34H,19-20,23-24,26-27H2,1-8H3
• InChIKey: TZLHOTQWAKUMFS-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.01
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole (CID 153413300) is 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole is CC(C)CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CCC(C)(C)C)cccc6CCC(C)(C)C)cn5)c4)cc32)c1.

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

The InChIKey is TZLHOTQWAKUMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N4O/c1-34(2)19-20-35-25-28-50-46(29-35)53-44-18-10-9-17-42(44)43-22-21-41(31-45(43)53)54-40-16-12-15-39(30-40)52-33-38(32-51-52)47-36(23-26-48(3,4)5)13-11-14-37(47)24-27-49(6,7)8/h9-18,21-22,25,28-34H,19-20,23-24,26-27H2,1-8H3.

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

2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole has a molecular weight of 717.01 g/mol, XLogP of 13.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153413300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).