butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole

C125H145N5O17 — CID 157371955

IUPACbutan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole
SMILESCCC(C)(C)C(CC(O)CCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)C(CCc1c[nH]c2ccccc12)OO.CCC(C)c1ccccc1.CCC(C)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.C15H21NO2.C14H13N.C10H14/c1-4-24(2,3)21(29-28)14-16(25)11-9-15-10-12-19-20(13-15)23(27)18-8-6-5-7-17(18)22(19)26;1-4-23(2,3)18(30-29)12-13-24-22(28)25-17-11-7-10-16-19(17)21(27)15-9-6-5-8-14(15)20(16)26;1-4-23(2,3)20(28-26)11-12-27-14-15-9-10-18-19(13-15)22(25)17-8-6-5-7-16(17)21(18)24;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-11(2)15(18-17)9-8-12-10-16-14-7-5-4-6-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-8,10,12-13,16,21,25,28H,4,9,11,14H2,1-3H3;5-11,18,29H,4,12-13H2,1-3H3,(H2,24,25,28);5-10,13,20,26H,4,11-12,14H2,1-3H3;4-12H,3H2,1-2H3;4-7,10-11,15-17H,3,8-9H2,1-2H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyBJWHULZMGMPTKB-UHFFFAOYSA-N
MW1989.55 g/mol
LogP29.16
Rot. Bonds34

About butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole

butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole (PubChem CID 157371955) has the molecular formula C125H145N5O17 and a molecular weight of 1989.55 g/mol. Its IUPAC name is butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole.

Molecular Properties

Compound Namebutan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole
PubChem CID157371955
Molecular FormulaC125H145N5O17
Molecular Weight1989.55 g/mol
Exact Mass1988.06
IUPAC Namebutan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole
SMILESCCC(C)(C)C(CC(O)CCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)C(CCc1c[nH]c2ccccc12)OO.CCC(C)c1ccccc1.CCC(C)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.C15H21NO2.C14H13N.C10H14/c1-4-24(2,3)21(29-28)14-16(25)11-9-15-10-12-19-20(13-15)23(27)18-8-6-5-7-17(18)22(19)26;1-4-23(2,3)18(30-29)12-13-24-22(28)25-17-11-7-10-16-19(17)21(27)15-9-6-5-8-14(15)20(16)26;1-4-23(2,3)20(28-26)11-12-27-14-15-9-10-18-19(13-15)22(25)17-8-6-5-7-16(17)21(18)24;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-11(2)15(18-17)9-8-12-10-16-14-7-5-4-6-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-8,10,12-13,16,21,25,28H,4,9,11,14H2,1-3H3;5-11,18,29H,4,12-13H2,1-3H3,(H2,24,25,28);5-10,13,20,26H,4,11-12,14H2,1-3H3;4-12H,3H2,1-2H3;4-7,10-11,15-17H,3,8-9H2,1-2H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyBJWHULZMGMPTKB-UHFFFAOYSA-N
XLogP29.16
TPSA316.50 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001989.55
LogP ≤ 529.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole with MolForge

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Related Compounds

[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methyl-1H-indole-3-carboxylate
CID 68138080
ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate;N-methyl-4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxamide;1-[4-(1-pentylindole-3-carbonyl)naphthalen-1-yl]propan-1-one
CID 157619333
1-benzyl-6-tert-butylindole;1-(6-tert-butylindol-1-yl)ethanone;6-tert-butyl-1-methylindole;2,6-ditert-butyl-1H-indole;ethyl 6-tert-butyl-1H-indole-4-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
CID 157748040
butan-2-ylbenzene;9-butan-2-ylcarbazole;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
CID 158314269
6-tert-butyl-1-methylindole;3-(2,5-ditert-butyl-6-fluoroindol-1-yl)propan-1-ol;ethyl 6-tert-butyl-1H-indene-4-carboxylate;ethyl 6-tert-butyl-1H-indene-5-carboxylate;ethyl 6-tert-butyl-1H-indole-7-carboxylate
CID 158412835
Butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione
CID 158418292
[3-[(9,10-Dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2-methylprop-2-enoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2-methylprop-2-enoate;9-ethenylcarbazole;9-ethylcarbazole;styrene
CID 159130702
Butan-2-ylbenzene;9-butan-2-ylcarbazole;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate;[4-(9,10-dioxoanthracen-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole
CID 159158740
2-(1,3-dioxoisoindol-2-yl)ethyl N-(3-hydroperoxy-4-methylpent-4-enyl)carbamate;9-ethenylcarbazole;9-ethylcarbazole;2-(5-hydroperoxy-3-hydroxy-6-methylhept-6-enyl)anthracene-9,10-dione;(4-hydroperoxy-2-hydroxy-5-methylhex-5-enyl) 3H-indene-1-carboxylate;2-[(3-hydroperoxy-4-methylpent-4-enoxy)methyl]anthracene-9,10-dione;3-(3-hydroperoxy-4-methylpent-4-enyl)-1H-indole;styrene
CID 159215991
Butan-2-ylbenzene;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole
CID 160329339
butan-2-ylbenzene;9-butan-2-ylcarbazole;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 3H-indene-1-carboxylate;[4-(9,10-dioxoanthracen-2-yl)-2-hydroxybutyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
CID 160543052
butan-2-ylbenzene;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] 1H-indole-3-carboxylate;[3-[(9,10-dioxoanthracen-2-yl)amino]-2-hydroxypropyl] 2,2-dimethylbutanoate;2-[(9,10-dioxoanthracen-2-yl)methoxy]ethyl 2,2-dimethylbutanoate;[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-oxobutyl] 2,2-dimethylbutanoate;9-ethylcarbazole;2-(1H-indol-3-yl)ethyl 2,2-dimethylbutanoate
CID 161165804

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole?
The IUPAC name of butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole (CID 157371955) is butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole.
What is the SMILES notation for butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole?
The canonical SMILES for butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole is CCC(C)(C)C(CC(O)CCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCNC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)OO.CCC(C)(C)C(CCOCc1ccc2c(c1)C(=O)c1ccccc1C2=O)OO.CCC(C)C(CCc1c[nH]c2ccccc12)OO.CCC(C)c1ccccc1.CCC(C)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21.
What is the InChIKey of butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole?
The InChIKey is BJWHULZMGMPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.C15H21NO2.C14H13N.C10H14/c1-4-24(2,3)21(29-28)14-16(25)11-9-15-10-12-19-20(13-15)23(27)18-8-6-5-7-17(18)22(19)26;1-4-23(2,3)18(30-29)12-13-24-22(28)25-17-11-7-10-16-19(17)21(27)15-9-6-5-8-14(15)20(16)26;1-4-23(2,3)20(28-26)11-12-27-14-15-9-10-18-19(13-15)22(25)17-8-6-5-7-16(17)21(18)24;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;1-3-11(2)15(18-17)9-8-12-10-16-14-7-5-4-6-13(12)14;1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-9(2)10-7-5-4-6-8-10/h5-8,10,12-13,16,21,25,28H,4,9,11,14H2,1-3H3;5-11,18,29H,4,12-13H2,1-3H3,(H2,24,25,28);5-10,13,20,26H,4,11-12,14H2,1-3H3;4-12H,3H2,1-2H3;4-7,10-11,15-17H,3,8-9H2,1-2H3;3-10H,2H2,1H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole?
butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole has a molecular weight of 1989.55 g/mol, XLogP of 29.16, 34 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;9-butan-2-ylcarbazole;1-(9,10-dioxoanthracen-1-yl)-3-(3-hydroperoxy-4,4-dimethylhexyl)urea;9-ethylcarbazole;2-[(3-hydroperoxy-4,4-dimethylhexoxy)methyl]anthracene-9,10-dione;2-(5-hydroperoxy-3-hydroxy-6,6-dimethyloctyl)anthracene-9,10-dione;3-(3-hydroperoxy-4-methylhexyl)-1H-indole is sourced from PubChem (CID 157371955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).