2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C48H54N4O — CID 153413216

IUPAC2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
SMILESCCCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(CC(C)C)ccn4)c3c2)cc(-n2cc(-c3c(CC(C)C)cccc3CC(C)C)cn2)c1
InChIInChI=1S/C48H54N4O/c1-8-9-13-35-25-40(51-31-39(30-50-51)48-37(23-33(4)5)14-12-15-38(48)24-34(6)7)28-42(26-35)53-41-18-19-44-43-16-10-11-17-45(43)52(46(44)29-41)47-27-36(20-21-49-47)22-32(2)3/h10-12,14-21,25-34H,8-9,13,22-24H2,1-7H3
InChIKeyVWKUKLDFFYSUNS-UHFFFAOYSA-N
MW702.99 g/mol
LogP12.76
Rot. Bonds14

About 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153413216) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
PubChem CID153413216
Molecular FormulaC48H54N4O
Molecular Weight702.99 g/mol
Exact Mass702.43
IUPAC Name2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
SMILESCCCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(CC(C)C)ccn4)c3c2)cc(-n2cc(-c3c(CC(C)C)cccc3CC(C)C)cn2)c1
InChIInChI=1S/C48H54N4O/c1-8-9-13-35-25-40(51-31-39(30-50-51)48-37(23-33(4)5)14-12-15-38(48)24-34(6)7)28-42(26-35)53-41-18-19-44-43-16-10-11-17-45(43)52(46(44)29-41)47-27-36(20-21-49-47)22-32(2)3/h10-12,14-21,25-34H,8-9,13,22-24H2,1-7H3
InChIKeyVWKUKLDFFYSUNS-UHFFFAOYSA-N
XLogP12.76
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[2,6-bis(3-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153413769
2-[3-[4-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
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-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413298
2-[3-butyl-5-[4-[4-methyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153414317
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-propan-2-yl-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153412974
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-bis(3,3-dimethylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-(3-methylbutyl)-2-pyridinyl]carbazole
CID 153413300
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414964
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153413216) is 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is CCCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(CC(C)C)ccn4)c3c2)cc(-n2cc(-c3c(CC(C)C)cccc3CC(C)C)cn2)c1.
What is the InChIKey of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?
The InChIKey is VWKUKLDFFYSUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-8-9-13-35-25-40(51-31-39(30-50-51)48-37(23-33(4)5)14-12-15-38(48)24-34(6)7)28-42(26-35)53-41-18-19-44-43-16-10-11-17-45(43)52(46(44)29-41)47-27-36(20-21-49-47)22-32(2)3/h10-12,14-21,25-34H,8-9,13,22-24H2,1-7H3.
What are the key properties of 2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 702.99 g/mol, XLogP of 12.76, 14 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(2-methylpropyl)phenyl]pyrazol-1-yl]-5-butylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153413216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).