2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole

C48H54N4O — CID 153441982

IUPAC2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCCc1cc(Oc2ccc3c4cc(C(C)CC(C)CCC)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C48H54N4O/c1-8-10-12-16-37-27-40(52-36(7)48(35(6)50-52)38-17-13-11-14-18-38)30-42(28-37)53-41-20-21-43-44-29-39(34(5)25-32(3)15-9-2)19-22-45(44)51(46(43)31-41)47-26-33(4)23-24-49-47/h11,13-14,17-24,26-32,34H,8-10,12,15-16,25H2,1-7H3
InChIKeyXSUWBHNJFILOKR-UHFFFAOYSA-N
MW702.99 g/mol
LogP13.41
Rot. Bonds14

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441982) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441982
Molecular FormulaC48H54N4O
Molecular Weight702.99 g/mol
Exact Mass702.43
IUPAC Name2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCCc1cc(Oc2ccc3c4cc(C(C)CC(C)CCC)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C48H54N4O/c1-8-10-12-16-37-27-40(52-36(7)48(35(6)50-52)38-17-13-11-14-18-38)30-42(28-37)53-41-20-21-43-44-29-39(34(5)25-32(3)15-9-2)19-22-45(44)51(46(43)31-41)47-26-33(4)23-24-49-47/h11,13-14,17-24,26-32,34H,8-10,12,15-16,25H2,1-7H3
InChIKeyXSUWBHNJFILOKR-UHFFFAOYSA-N
XLogP13.41
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 ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441018
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442012
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole (CID 153441982) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole is CCCCCc1cc(Oc2ccc3c4cc(C(C)CC(C)CCC)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is XSUWBHNJFILOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-8-10-12-16-37-27-40(52-36(7)48(35(6)50-52)38-17-13-11-14-18-38)30-42(28-37)53-41-20-21-43-44-29-39(34(5)25-32(3)15-9-2)19-22-45(44)51(46(43)31-41)47-26-33(4)23-24-49-47/h11,13-14,17-24,26-32,34H,8-10,12,15-16,25H2,1-7H3.
What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 702.99 g/mol, XLogP of 13.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).