1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid

C111H119BrN6O14 — CID 158963094

IUPAC1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
SMILESCCCCC(CC)Cn1c2ccc(OC)cc2c2cc(C(=O)CC(C)=O)ccc21.CCCCCCCC(=O)CC(=O)c1ccc2c(c1)c1cc(C(=O)CCCCC)ccc1n2CC.CCn1c2ccc(Br)cc2c2cc(C(=O)CC(C)=O)ccc21.CCn1c2ccc(C(=O)O)cc2c2cc(C(=O)CC(C)=O)ccc21.[C-]#[N+]c1ccc2c(c1)c1cc(C(=O)CC(C)=O)ccc1n2CC
InChIInChI=1S/C30H39NO3.C25H31NO3.C19H16N2O2.C19H17NO4.C18H16BrNO2/c1-4-7-9-10-12-13-24(32)21-30(34)23-16-18-28-26(20-23)25-19-22(29(33)14-11-8-5-2)15-17-27(25)31(28)6-3;1-5-7-8-18(6-2)16-26-23-11-9-19(25(28)13-17(3)27)14-21(23)22-15-20(29-4)10-12-24(22)26;1-4-21-17-7-5-13(19(23)9-12(2)22)10-15(17)16-11-14(20-3)6-8-18(16)21;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19(23)24)5-7-17(15)20;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19)5-7-17(15)20/h15-20H,4-14,21H2,1-3H3;9-12,14-15,18H,5-8,13,16H2,1-4H3;5-8,10-11H,4,9H2,1-2H3;4-7,9-10H,3,8H2,1-2H3,(H,23,24);4-7,9-10H,3,8H2,1-2H3
InChIKeyJMWDMRQVEHCOBS-UHFFFAOYSA-N
MW1841.10 g/mol
LogP27.20
Rot. Bonds38

About 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid

1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid (PubChem CID 158963094) has the molecular formula C111H119BrN6O14 and a molecular weight of 1841.10 g/mol. Its IUPAC name is 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
PubChem CID158963094
Molecular FormulaC111H119BrN6O14
Molecular Weight1841.10 g/mol
Exact Mass1838.80
IUPAC Name1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
SMILESCCCCC(CC)Cn1c2ccc(OC)cc2c2cc(C(=O)CC(C)=O)ccc21.CCCCCCCC(=O)CC(=O)c1ccc2c(c1)c1cc(C(=O)CCCCC)ccc1n2CC.CCn1c2ccc(Br)cc2c2cc(C(=O)CC(C)=O)ccc21.CCn1c2ccc(C(=O)O)cc2c2cc(C(=O)CC(C)=O)ccc21.[C-]#[N+]c1ccc2c(c1)c1cc(C(=O)CC(C)=O)ccc1n2CC
InChIInChI=1S/C30H39NO3.C25H31NO3.C19H16N2O2.C19H17NO4.C18H16BrNO2/c1-4-7-9-10-12-13-24(32)21-30(34)23-16-18-28-26(20-23)25-19-22(29(33)14-11-8-5-2)15-17-27(25)31(28)6-3;1-5-7-8-18(6-2)16-26-23-11-9-19(25(28)13-17(3)27)14-21(23)22-15-20(29-4)10-12-24(22)26;1-4-21-17-7-5-13(19(23)9-12(2)22)10-15(17)16-11-14(20-3)6-8-18(16)21;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19(23)24)5-7-17(15)20;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19)5-7-17(15)20/h15-20H,4-14,21H2,1-3H3;9-12,14-15,18H,5-8,13,16H2,1-4H3;5-8,10-11H,4,9H2,1-2H3;4-7,9-10H,3,8H2,1-2H3,(H,23,24);4-7,9-10H,3,8H2,1-2H3
InChIKeyJMWDMRQVEHCOBS-UHFFFAOYSA-N
XLogP27.20
TPSA263.31 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.10
LogP ≤ 527.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-Difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159228066
3,6-Bis(6-bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 90347892
3-Bromo-9-(4-bromophenyl)-6-[9-dibenzofuran-2-yl-6-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 90347895
3-Bromo-6-[6-(6-bromo-9-dibenzofuran-2-yl-4a,9a-dihydrocarbazol-3-yl)-9-phenyl-4a,9a-dihydrocarbazol-3-yl]-9-(8,9-dihydrodibenzofuran-2-yl)carbazole
CID 90360679
3-bromo-6-[6-[3-[(E)-2-bromoprop-1-enyl]-1-dibenzofuran-2-yl-2-ethenylindol-5-yl]-9-phenylcarbazol-3-yl]-9-dibenzofuran-2-ylcarbazole
CID 90360686
3-Bromo-9-dibenzofuran-2-yl-6-[6-(9-dibenzofuran-2-yl-6-methylcarbazol-3-yl)-9-phenylcarbazol-3-yl]carbazole
CID 145563139
[6-[6-(6-Bromo-9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazol-3-yl]-9-dibenzofuran-2-ylcarbazol-3-yl]-methylidene-lambda3-bromane
CID 153216352
1-[6-Acetyl-9-[4-[8-[4-(3,6-diacetylcarbazol-9-yl)phenyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]phenyl]carbazol-3-yl]ethanone;9-[4-[8-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]phenyl]-3,6-dimethoxycarbazole;9-[8-(3,6-dimethylcarbazol-9-yl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]-3,6-dimethylcarbazole;9-[3-[8-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]phenyl]-3,6-diphenylcarbazole
CID 157420595
CID 157642820
CID 157642820
[9-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]-6-(hydroxymethyl)carbazol-3-yl]methanol;4-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methoxyphenyl)aniline;[4-[N-[4-[4-(4-fluoro-N-(4-fluorophenyl)anilino)phenyl]phenyl]-4-(hydroxymethyl)anilino]phenyl]methanol;[4-[4-(hydroxymethyl)-N-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]anilino]phenyl]methanol;methyl 4-(N-[4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)phenyl]-4-methylanilino)benzoate
CID 157894378
3-Bromo-9-dibenzofuran-2-yl-6-dibenzofuran-4-ylcarbazole;9-dibenzofuran-2-yl-3-dibenzofuran-4-yl-6-(9-dibenzofuran-2-yl-6-dibenzofuran-4-ylcarbazol-3-yl)carbazole;9-dibenzofuran-2-yl-3-dibenzofuran-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157895108
carbon dioxide;4-[3-[N-[9-(4-formyloxyphenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzoic acid;4-[3-[N-[9-(4-formyloxyphenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]benzoic acid;methyl 4-[3-(N-[9-(4-methylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 157906879

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid?
The IUPAC name of 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid (CID 158963094) is 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid?
The canonical SMILES for 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid is CCCCC(CC)Cn1c2ccc(OC)cc2c2cc(C(=O)CC(C)=O)ccc21.CCCCCCCC(=O)CC(=O)c1ccc2c(c1)c1cc(C(=O)CCCCC)ccc1n2CC.CCn1c2ccc(Br)cc2c2cc(C(=O)CC(C)=O)ccc21.CCn1c2ccc(C(=O)O)cc2c2cc(C(=O)CC(C)=O)ccc21.[C-]#[N+]c1ccc2c(c1)c1cc(C(=O)CC(C)=O)ccc1n2CC.
What is the InChIKey of 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid?
The InChIKey is JMWDMRQVEHCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO3.C25H31NO3.C19H16N2O2.C19H17NO4.C18H16BrNO2/c1-4-7-9-10-12-13-24(32)21-30(34)23-16-18-28-26(20-23)25-19-22(29(33)14-11-8-5-2)15-17-27(25)31(28)6-3;1-5-7-8-18(6-2)16-26-23-11-9-19(25(28)13-17(3)27)14-21(23)22-15-20(29-4)10-12-24(22)26;1-4-21-17-7-5-13(19(23)9-12(2)22)10-15(17)16-11-14(20-3)6-8-18(16)21;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19(23)24)5-7-17(15)20;1-3-20-16-6-4-12(18(22)8-11(2)21)9-14(16)15-10-13(19)5-7-17(15)20/h15-20H,4-14,21H2,1-3H3;9-12,14-15,18H,5-8,13,16H2,1-4H3;5-8,10-11H,4,9H2,1-2H3;4-7,9-10H,3,8H2,1-2H3,(H,23,24);4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid?
1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid has a molecular weight of 1841.10 g/mol, XLogP of 27.20, 38 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-9-ethylcarbazol-3-yl)butane-1,3-dione;1-(9-ethyl-6-hexanoylcarbazol-3-yl)decane-1,3-dione;1-[9-(2-ethylhexyl)-6-methoxycarbazol-3-yl]butane-1,3-dione;1-(9-ethyl-6-isocyanocarbazol-3-yl)butane-1,3-dione;9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid is sourced from PubChem (CID 158963094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).