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

C45H48N4O — CID 153414640

IUPAC2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(CC(C)C)cc6C(C)(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-29(2)21-31-23-38(44(4,5)6)43(39(24-31)45(7,8)9)32-27-47-48(28-32)33-13-12-14-34(25-33)50-35-17-18-37-36-15-10-11-16-40(36)49(41(37)26-35)42-22-30(3)19-20-46-42/h10-20,22-29H,21H2,1-9H3
InChIKeyNJKDIWLYDUBKID-UHFFFAOYSA-N
MW660.91 g/mol
LogP11.93
Rot. Bonds7

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

2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153414640) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153414640
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(CC(C)C)cc6C(C)(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-29(2)21-31-23-38(44(4,5)6)43(39(24-31)45(7,8)9)32-27-47-48(28-32)33-13-12-14-34(25-33)50-35-17-18-37-36-15-10-11-16-40(36)49(41(37)26-35)42-22-30(3)19-20-46-42/h10-20,22-29H,21H2,1-9H3
InChIKeyNJKDIWLYDUBKID-UHFFFAOYSA-N
XLogP11.93
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414490
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
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
2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413320
2-[3-[4-(2,6-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414468
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-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413831
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-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153414640) is 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(C(C)(C)C)cc(CC(C)C)cc6C(C)(C)C)cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is NJKDIWLYDUBKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-29(2)21-31-23-38(44(4,5)6)43(39(24-31)45(7,8)9)32-27-47-48(28-32)33-13-12-14-34(25-33)50-35-17-18-37-36-15-10-11-16-40(36)49(41(37)26-35)42-22-30(3)19-20-46-42/h10-20,22-29H,21H2,1-9H3.
What are the key properties of 2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 11.93, 7 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-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).