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

C41H40N4OS — CID 153413735

IUPAC2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole
SMILESCSc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CC(C)C)cccc6CC(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C41H40N4OS/c1-27(2)20-29-10-8-11-30(21-28(3)4)41(29)31-25-43-44(26-31)32-12-9-13-33(22-32)46-34-16-17-37-36-14-6-7-15-38(36)45(39(37)23-34)40-24-35(47-5)18-19-42-40/h6-19,22-28H,20-21H2,1-5H3
InChIKeyQHVLCZQVAKVRRL-UHFFFAOYSA-N
MW636.87 g/mol
LogP10.94
Rot. Bonds10

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

2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole (PubChem CID 153413735) has the molecular formula C41H40N4OS and a molecular weight of 636.87 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole
PubChem CID153413735
Molecular FormulaC41H40N4OS
Molecular Weight636.87 g/mol
Exact Mass636.29
IUPAC Name2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole
SMILESCSc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CC(C)C)cccc6CC(C)C)cn5)c4)cc32)c1
InChIInChI=1S/C41H40N4OS/c1-27(2)20-29-10-8-11-30(21-28(3)4)41(29)31-25-43-44(26-31)32-12-9-13-33(22-32)46-34-16-17-37-36-14-6-7-15-38(36)45(39(37)23-34)40-24-35(47-5)18-19-42-40/h6-19,22-28H,20-21H2,1-5H3
InChIKeyQHVLCZQVAKVRRL-UHFFFAOYSA-N
XLogP10.94
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
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]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413298
2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153413769
2-[3-[4-[2,6-diethyl-3,4-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414996
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-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153413216
9-(4-methoxy-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414255
2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414886

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole (CID 153413735) is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole is CSc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(CC(C)C)cccc6CC(C)C)cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole?
The InChIKey is QHVLCZQVAKVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4OS/c1-27(2)20-29-10-8-11-30(21-28(3)4)41(29)31-25-43-44(26-31)32-12-9-13-33(22-32)46-34-16-17-37-36-14-6-7-15-38(36)45(39(37)23-34)40-24-35(47-5)18-19-42-40/h6-19,22-28H,20-21H2,1-5H3.
What are the key properties of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole?
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole has a molecular weight of 636.87 g/mol, XLogP of 10.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).