1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole

C50H49N5O — CID 171769413

IUPAC1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
SMILESCc1cc(Oc2ccc3c4cc(C)ccc4n(-c4cc(-n5c6c(C(C)(C)C)cccc6c6cccc(C(C)(C)C)c65)ccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C50H49N5O/c1-30-17-20-44-41(25-30)38-19-18-36(56-37-24-31(2)23-35(27-37)55-33(4)26-32(3)52-55)29-45(38)54(44)46-28-34(21-22-51-46)53-47-39(13-11-15-42(47)49(5,6)7)40-14-12-16-43(48(40)53)50(8,9)10/h11-29H,1-10H3
InChIKeyCHSGMVPWUMCLDS-UHFFFAOYSA-N
MW735.98 g/mol
LogP13.08
Rot. Bonds5

About 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole

1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole (PubChem CID 171769413) has the molecular formula C50H49N5O and a molecular weight of 735.98 g/mol. Its IUPAC name is 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole.

Molecular Properties

Compound Name1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
PubChem CID171769413
Molecular FormulaC50H49N5O
Molecular Weight735.98 g/mol
Exact Mass735.39
IUPAC Name1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
SMILESCc1cc(Oc2ccc3c4cc(C)ccc4n(-c4cc(-n5c6c(C(C)(C)C)cccc6c6cccc(C(C)(C)C)c65)ccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C50H49N5O/c1-30-17-20-44-41(25-30)38-19-18-36(56-37-24-31(2)23-35(27-37)55-33(4)26-32(3)52-55)29-45(38)54(44)46-28-34(21-22-51-46)53-47-39(13-11-15-42(47)49(5,6)7)40-14-12-16-43(48(40)53)50(8,9)10/h11-29H,1-10H3
InChIKeyCHSGMVPWUMCLDS-UHFFFAOYSA-N
XLogP13.08
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 158641122
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443569
2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
CID 171769181
9-[4-(1,8-dimethylcarbazol-9-yl)-2-pyridinyl]-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-methyl-1H-carbazol-1-ide;platinum(2+)
CID 171769299
2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443364
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441766

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole?
The IUPAC name of 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole (CID 171769413) is 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole.
What is the SMILES notation for 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole?
The canonical SMILES for 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole is Cc1cc(Oc2ccc3c4cc(C)ccc4n(-c4cc(-n5c6c(C(C)(C)C)cccc6c6cccc(C(C)(C)C)c65)ccn4)c3c2)cc(-n2nc(C)cc2C)c1.
What is the InChIKey of 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole?
The InChIKey is CHSGMVPWUMCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N5O/c1-30-17-20-44-41(25-30)38-19-18-36(56-37-24-31(2)23-35(27-37)55-33(4)26-32(3)52-55)29-45(38)54(44)46-28-34(21-22-51-46)53-47-39(13-11-15-42(47)49(5,6)7)40-14-12-16-43(48(40)53)50(8,9)10/h11-29H,1-10H3.
What are the key properties of 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole?
1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole has a molecular weight of 735.98 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole is sourced from PubChem (CID 171769413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).