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

C43H44N4O — CID 153413831

IUPAC2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)Cc1cccc(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C43H44N4O/c1-6-29(3)22-32-12-10-13-33(23-30(4)7-2)43(32)34-27-45-46(28-34)35-14-11-15-36(25-35)48-37-18-19-39-38-16-8-9-17-40(38)47(41(39)26-37)42-24-31(5)20-21-44-42/h8-21,24-30H,6-7,22-23H2,1-5H3
InChIKeyQJBQCFJBUNFUAX-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.31
Rot. Bonds11

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

2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153413831) has the molecular formula C43H44N4O and a molecular weight of 632.85 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153413831
Molecular FormulaC43H44N4O
Molecular Weight632.85 g/mol
Exact Mass632.35
IUPAC Name2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)Cc1cccc(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C43H44N4O/c1-6-29(3)22-32-12-10-13-33(23-30(4)7-2)43(32)34-27-45-46(28-34)35-14-11-15-36(25-35)48-37-18-19-39-38-16-8-9-17-40(38)47(41(39)26-37)42-24-31(5)20-21-44-42/h8-21,24-30H,6-7,22-23H2,1-5H3
InChIKeyQJBQCFJBUNFUAX-UHFFFAOYSA-N
XLogP11.31
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414886
2-[3-[4-[2,6-diethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413869
2-[3-[4-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100
2-[3-[4-(2,6-diethyl-4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414216
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
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
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
2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414996
1-N,1-N,3-N,3-N-tetramethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153414281
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153413831) is 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCC(C)Cc1cccc(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is QJBQCFJBUNFUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O/c1-6-29(3)22-32-12-10-13-33(23-30(4)7-2)43(32)34-27-45-46(28-34)35-14-11-15-36(25-35)48-37-18-19-39-38-16-8-9-17-40(38)47(41(39)26-37)42-24-31(5)20-21-44-42/h8-21,24-30H,6-7,22-23H2,1-5H3.
What are the key properties of 2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 632.85 g/mol, XLogP of 11.31, 11 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(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).