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

C42H42N4O — CID 153414490

IUPAC2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-27-18-19-43-39(22-27)46-37-15-10-9-14-33(37)34-17-16-32(24-38(34)46)47-31-13-11-12-30(23-31)45-26-29(25-44-45)40-35(41(3,4)5)20-28(2)21-36(40)42(6,7)8/h9-26H,1-8H3
InChIKeyMTBMVXKELLXDQT-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.04
Rot. Bonds5

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

2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153414490) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153414490
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-27-18-19-43-39(22-27)46-37-15-10-9-14-33(37)34-17-16-32(24-38(34)46)47-31-13-11-12-30(23-31)45-26-29(25-44-45)40-35(41(3,4)5)20-28(2)21-36(40)42(6,7)8/h9-26H,1-8H3
InChIKeyMTBMVXKELLXDQT-UHFFFAOYSA-N
XLogP11.04
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413320
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901
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-fluoro-2-pyridinyl)-2-[3-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414450
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-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408
1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153413011
2-[3-[4-(2,4-diethyl-6-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153412894
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413685
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153414490) is 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is MTBMVXKELLXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-27-18-19-43-39(22-27)46-37-15-10-9-14-33(37)34-17-16-32(24-38(34)46)47-31-13-11-12-30(23-31)45-26-29(25-44-45)40-35(41(3,4)5)20-28(2)21-36(40)42(6,7)8/h9-26H,1-8H3.
What are the key properties of 2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.04, 5 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-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).