9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole

C45H39N5O — CID 171769142

IUPAC9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole
SMILESCCc1cccc2c3cccc(CC)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C)cc7C)c6)cc54)c3C)c12
InChIInChI=1S/C45H39N5O/c1-6-31-13-10-18-38-39-19-11-14-32(7-2)44(39)49(43(31)38)40-23-24-46-45(30(40)5)48-41-20-9-8-17-36(41)37-22-21-35(27-42(37)48)51-34-16-12-15-33(26-34)50-29(4)25-28(3)47-50/h8-27H,6-7H2,1-5H3
InChIKeyXKNXJHLJKIRNAD-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.30
Rot. Bonds7

About 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole

9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole (PubChem CID 171769142) has the molecular formula C45H39N5O and a molecular weight of 665.84 g/mol. Its IUPAC name is 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole.

Molecular Properties

Compound Name9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole
PubChem CID171769142
Molecular FormulaC45H39N5O
Molecular Weight665.84 g/mol
Exact Mass665.32
IUPAC Name9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole
SMILESCCc1cccc2c3cccc(CC)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C)cc7C)c6)cc54)c3C)c12
InChIInChI=1S/C45H39N5O/c1-6-31-13-10-18-38-39-19-11-14-32(7-2)44(39)49(43(31)38)40-23-24-46-45(30(40)5)48-41-20-9-8-17-36(41)37-22-21-35(27-42(37)48)51-34-16-12-15-33(26-34)50-29(4)25-28(3)47-50/h8-27H,6-7H2,1-5H3
InChIKeyXKNXJHLJKIRNAD-UHFFFAOYSA-N
XLogP11.30
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157
9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3,5-dimethyl-4-pyridinyl]-1,3,6,8-tetramethylcarbazole
CID 171769468
2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 158641122
1,8-diethyl-9-[2-[2-(3-pyrazol-1-ylphenoxy)carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769151
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
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
2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole;platinum(2+)
CID 159758959
2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153415508
2-[3-[3,5-dimethyl-4-(3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethoxy-2-pyridinyl)carbazole
CID 153415656
1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
CID 171769413
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
2-[3-[5-(3,3-dimethylbutyl)-3-ethyl-4-phenylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415666

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole?
The IUPAC name of 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole (CID 171769142) is 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole.
What is the SMILES notation for 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole?
The canonical SMILES for 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole is CCc1cccc2c3cccc(CC)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C)cc7C)c6)cc54)c3C)c12.
What is the InChIKey of 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole?
The InChIKey is XKNXJHLJKIRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N5O/c1-6-31-13-10-18-38-39-19-11-14-32(7-2)44(39)49(43(31)38)40-23-24-46-45(30(40)5)48-41-20-9-8-17-36(41)37-22-21-35(27-42(37)48)51-34-16-12-15-33(26-34)50-29(4)25-28(3)47-50/h8-27H,6-7H2,1-5H3.
What are the key properties of 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole?
9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole has a molecular weight of 665.84 g/mol, XLogP of 11.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-3-methyl-4-pyridinyl]-1,8-diethylcarbazole is sourced from PubChem (CID 171769142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).