6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole

C50H49N5O — CID 171769241

IUPAC6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(-n6c7c(C(C)C)cccc7c7cccc(C(C)C)c76)ccn5)c4c3)c2)n1
InChIInChI=1S/C50H49N5O/c1-30(2)39-15-11-17-42-43-18-12-16-40(31(3)4)49(43)53(48(39)42)35-23-24-51-47(28-35)54-45-22-19-34(50(7,8)9)26-44(45)41-21-20-38(29-46(41)54)56-37-14-10-13-36(27-37)55-33(6)25-32(5)52-55/h10-31H,1-9H3
InChIKeyGSRSEWBZDHOYGF-UHFFFAOYSA-N
MW735.98 g/mol
LogP13.41
Rot. Bonds7

About 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole

6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole (PubChem CID 171769241) has the molecular formula C50H49N5O and a molecular weight of 735.98 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole
PubChem CID171769241
Molecular FormulaC50H49N5O
Molecular Weight735.98 g/mol
Exact Mass735.39
IUPAC Name6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(-n6c7c(C(C)C)cccc7c7cccc(C(C)C)c76)ccn5)c4c3)c2)n1
InChIInChI=1S/C50H49N5O/c1-30(2)39-15-11-17-42-43-18-12-16-40(31(3)4)49(43)53(48(39)42)35-23-24-51-47(28-35)54-45-22-19-34(50(7,8)9)26-44(45)41-21-20-38(29-46(41)54)56-37-14-10-13-36(27-37)55-33(6)25-32(5)52-55/h10-31H,1-9H3
InChIKeyGSRSEWBZDHOYGF-UHFFFAOYSA-N
XLogP13.41
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
CID 171769413
2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 158641122
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769115
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(3,5-ditert-butylphenyl)-5-(2-methylpropyl)-3-propan-2-ylpyrazol-1-yl]phenoxy]carbazole
CID 153415269
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazole
CID 153415156
6-tert-butyl-2-[3-[3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 159054431
1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769190
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
CID 171769181
2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
CID 170904074

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole?
The IUPAC name of 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole (CID 171769241) is 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole.
What is the SMILES notation for 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole?
The canonical SMILES for 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole is Cc1cc(C)n(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(-n6c7c(C(C)C)cccc7c7cccc(C(C)C)c76)ccn5)c4c3)c2)n1.
What is the InChIKey of 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole?
The InChIKey is GSRSEWBZDHOYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N5O/c1-30(2)39-15-11-17-42-43-18-12-16-40(31(3)4)49(43)53(48(39)42)35-23-24-51-47(28-35)54-45-22-19-34(50(7,8)9)26-44(45)41-21-20-38(29-46(41)54)56-37-14-10-13-36(27-37)55-33(6)25-32(5)52-55/h10-31H,1-9H3.
What are the key properties of 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole?
6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole has a molecular weight of 735.98 g/mol, XLogP of 13.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole is sourced from PubChem (CID 171769241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).