2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C44H46N4O2 — CID 153414112

IUPAC2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1
InChIInChI=1S/C44H46N4O2/c1-7-9-16-37-30(4)29(3)31(5)38(17-10-8-2)44(37)32-27-46-47(28-32)33-14-13-15-35(24-33)50-36-20-21-40-39-18-11-12-19-41(39)48(42(40)25-36)43-26-34(49-6)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3
InChIKeyBRKHWPNCZHHYBC-UHFFFAOYSA-N
MW662.88 g/mol
LogP11.44
Rot. Bonds12

About 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 153414112) has the molecular formula C44H46N4O2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
PubChem CID153414112
Molecular FormulaC44H46N4O2
Molecular Weight662.88 g/mol
Exact Mass662.36
IUPAC Name2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1
InChIInChI=1S/C44H46N4O2/c1-7-9-16-37-30(4)29(3)31(5)38(17-10-8-2)44(37)32-27-46-47(28-32)33-14-13-15-35(24-33)50-36-20-21-40-39-18-11-12-19-41(39)48(42(40)25-36)43-26-34(49-6)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3
InChIKeyBRKHWPNCZHHYBC-UHFFFAOYSA-N
XLogP11.44
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413304
2-[3-[4-[2,6-bis(fluoromethyl)-3,5-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153413643
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-[1-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]-1-N,1-N,3-N,3-N,4,5,6-heptamethylbenzene-1,3-diamine
CID 153414646
2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153412804
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
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[1-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]-5-methylbenzene-1,3-dicarbonitrile
CID 153414534
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 153414112) is 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The InChIKey is BRKHWPNCZHHYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O2/c1-7-9-16-37-30(4)29(3)31(5)38(17-10-8-2)44(37)32-27-46-47(28-32)33-14-13-15-35(24-33)50-36-20-21-40-39-18-11-12-19-41(39)48(42(40)25-36)43-26-34(49-6)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3.
What are the key properties of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 662.88 g/mol, XLogP of 11.44, 12 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-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 153414112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).