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

C45H48N4O — CID 153414996

IUPAC2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1cc(CC(C)C)c(CC(C)C)c(CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C45H48N4O/c1-8-32-24-33(21-29(3)4)41(22-30(5)6)38(9-2)45(32)34-27-47-48(28-34)35-13-12-14-36(25-35)50-37-17-18-40-39-15-10-11-16-42(39)49(43(40)26-37)44-23-31(7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3
InChIKeyWYGHRYLZWUODFC-UHFFFAOYSA-N
MW660.91 g/mol
LogP11.65
Rot. Bonds11

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

2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153414996) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153414996
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCc1cc(CC(C)C)c(CC(C)C)c(CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C45H48N4O/c1-8-32-24-33(21-29(3)4)41(22-30(5)6)38(9-2)45(32)34-27-47-48(28-34)35-13-12-14-36(25-35)50-37-17-18-40-39-15-10-11-16-42(39)49(43(40)26-37)44-23-31(7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3
InChIKeyWYGHRYLZWUODFC-UHFFFAOYSA-N
XLogP11.65
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2,6-diethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413869
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
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-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
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-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
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-ditert-butyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414640
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100
2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153414996) is 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCc1cc(CC(C)C)c(CC(C)C)c(CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is WYGHRYLZWUODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-8-32-24-33(21-29(3)4)41(22-30(5)6)38(9-2)45(32)34-27-47-48(28-34)35-13-12-14-36(25-35)50-37-17-18-40-39-15-10-11-16-42(39)49(43(40)26-37)44-23-31(7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3.
What are the key properties of 2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 11.65, 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-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153414996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).