2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C47H52N4O — CID 153413320

IUPAC2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCc1c(C(C)(C)C)cc(C(C)(C)C)c(CCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C47H52N4O/c1-10-15-38-40(46(4,5)6)28-41(47(7,8)9)39(16-11-2)45(38)32-29-49-50(30-32)33-17-14-18-34(26-33)52-35-21-22-37-36-19-12-13-20-42(36)51(43(37)27-35)44-25-31(3)23-24-48-44/h12-14,17-30H,10-11,15-16H2,1-9H3
InChIKeyGMRQMNALLIGMCZ-UHFFFAOYSA-N
MW688.96 g/mol
LogP12.63
Rot. Bonds9

About 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153413320) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153413320
Molecular FormulaC47H52N4O
Molecular Weight688.96 g/mol
Exact Mass688.41
IUPAC Name2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCc1c(C(C)(C)C)cc(C(C)(C)C)c(CCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C47H52N4O/c1-10-15-38-40(46(4,5)6)28-41(47(7,8)9)39(16-11-2)45(38)32-29-49-50(30-32)33-17-14-18-34(26-33)52-35-21-22-37-36-19-12-13-20-42(36)51(43(37)27-35)44-25-31(3)23-24-48-44/h12-14,17-30H,10-11,15-16H2,1-9H3
InChIKeyGMRQMNALLIGMCZ-UHFFFAOYSA-N
XLogP12.63
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408
2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414490
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413304
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100
2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414640
2-[3-[4-(2,6-diethyl-4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414216
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-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153413645
2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415000
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-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153413320) is 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCc1c(C(C)(C)C)cc(C(C)(C)C)c(CCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is GMRQMNALLIGMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-10-15-38-40(46(4,5)6)28-41(47(7,8)9)39(16-11-2)45(38)32-29-49-50(30-32)33-17-14-18-34(26-33)52-35-21-22-37-36-19-12-13-20-42(36)51(43(37)27-35)44-25-31(3)23-24-48-44/h12-14,17-30H,10-11,15-16H2,1-9H3.
What are the key properties of 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).