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

C45H48N4O — CID 153413769

IUPAC2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CCC(C)C)cccc6CCC(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-6-11-33-24-25-46-44(26-33)49-42-17-8-7-16-40(42)41-23-22-39(28-43(41)49)50-38-15-10-14-37(27-38)48-30-36(29-47-48)45-34(20-18-31(2)3)12-9-13-35(45)21-19-32(4)5/h7-10,12-17,22-32H,6,11,18-21H2,1-5H3
InChIKeyWGNCRIOPCKGNQO-UHFFFAOYSA-N
MW660.91 g/mol
LogP11.95
Rot. Bonds13

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

2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153413769) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
PubChem CID153413769
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CCC(C)C)cccc6CCC(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-6-11-33-24-25-46-44(26-33)49-42-17-8-7-16-40(42)41-23-22-39(28-43(41)49)50-38-15-10-14-37(27-38)48-30-36(29-47-48)45-34(20-18-31(2)3)12-9-13-35(45)21-19-32(4)5/h7-10,12-17,22-32H,6,11,18-21H2,1-5H3
InChIKeyWGNCRIOPCKGNQO-UHFFFAOYSA-N
XLogP11.95
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2,6-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole
CID 153413300
2-[3-[4-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
2-[3-[4-(2,6-diethyl-4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414216
9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414882
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153413216
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414468
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole
CID 153413735
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-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413831
2-[3-[4-[2,6-di(propan-2-yl)-3-propylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415000
2-[3-[4-(2,6-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153413769) is 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CCC(C)C)cccc6CCC(C)C)cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The InChIKey is WGNCRIOPCKGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-6-11-33-24-25-46-44(26-33)49-42-17-8-7-16-40(42)41-23-22-39(28-43(41)49)50-38-15-10-14-37(27-38)48-30-36(29-47-48)45-34(20-18-31(2)3)12-9-13-35(45)21-19-32(4)5/h7-10,12-17,22-32H,6,11,18-21H2,1-5H3.
What are the key properties of 2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 11.95, 13 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(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).