9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole

C48H52N4O — CID 153442766

IUPAC9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
SMILESC=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(CCC)c(-c3c(C)cc(C)cc3C)c2CCC)c1
InChIInChI=1S/C48H52N4O/c1-9-12-17-35-22-23-49-46(26-35)51-43-19-14-13-18-40(43)41-21-20-38(30-45(41)51)53-39-28-36(31(4)5)27-37(29-39)52-44(16-11-3)48(42(50-52)15-10-2)47-33(7)24-32(6)25-34(47)8/h13-14,18-30H,4,9-12,15-17H2,1-3,5-8H3
InChIKeyOCSWFFSAMAHKNO-UHFFFAOYSA-N
MW700.97 g/mol
LogP13.03
Rot. Bonds13

About 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole

9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole (PubChem CID 153442766) has the molecular formula C48H52N4O and a molecular weight of 700.97 g/mol. Its IUPAC name is 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole.

Molecular Properties

Compound Name9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
PubChem CID153442766
Molecular FormulaC48H52N4O
Molecular Weight700.97 g/mol
Exact Mass700.41
IUPAC Name9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
SMILESC=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(CCC)c(-c3c(C)cc(C)cc3C)c2CCC)c1
InChIInChI=1S/C48H52N4O/c1-9-12-17-35-22-23-49-46(26-35)51-43-19-14-13-18-40(43)41-21-20-38(30-45(41)51)53-39-28-36(31(4)5)27-37(29-39)52-44(16-11-3)48(42(50-52)15-10-2)47-33(7)24-32(6)25-34(47)8/h13-14,18-30H,4,9-12,15-17H2,1-3,5-8H3
InChIKeyOCSWFFSAMAHKNO-UHFFFAOYSA-N
XLogP13.03
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
CID 153443388
2-[3-butyl-5-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442696
2-[3-butyl-5-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443548
2-[3-[3-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153415915
2-[3-tert-butyl-5-[5-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416161
2-[3-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443527
2-[3-tert-butyl-5-[3-methyl-5-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443639
2-[3-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443095
2-[3-[4-(2,6-dimethyl-4-propan-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417185
2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417022
9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153416490
2-[3-[3,5-diethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153442884

Frequently Asked Questions

What is the IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole (CID 153442766) is 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole.
What is the SMILES notation for 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The canonical SMILES for 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole is C=C(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(CCCC)ccn4)c3c2)cc(-n2nc(CCC)c(-c3c(C)cc(C)cc3C)c2CCC)c1.
What is the InChIKey of 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
The InChIKey is OCSWFFSAMAHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O/c1-9-12-17-35-22-23-49-46(26-35)51-43-19-14-13-18-40(43)41-21-20-38(30-45(41)51)53-39-28-36(31(4)5)27-37(29-39)52-44(16-11-3)48(42(50-52)15-10-2)47-33(7)24-32(6)25-34(47)8/h13-14,18-30H,4,9-12,15-17H2,1-3,5-8H3.
What are the key properties of 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole?
9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole has a molecular weight of 700.97 g/mol, XLogP of 13.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butyl-2-pyridinyl)-2-[3-[3,5-dipropyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole is sourced from PubChem (CID 153442766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).