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

C110H124N4O15 — CID 158418292

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
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)c1ccccc1.CCC(C)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.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;1-2-15-13-9-5-3-7-11(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;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyHAEFJEMXPYVWAS-UHFFFAOYSA-N
MW1742.21 g/mol
LogP25.15
Rot. Bonds28

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

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 (PubChem CID 158418292) has the molecular formula C110H124N4O15 and a molecular weight of 1742.21 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.

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
PubChem CID158418292
Molecular FormulaC110H124N4O15
Molecular Weight1742.21 g/mol
Exact Mass1740.91
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
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)c1ccccc1.CCC(C)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.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;1-2-15-13-9-5-3-7-11(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;3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyHAEFJEMXPYVWAS-UHFFFAOYSA-N
XLogP25.15
TPSA271.25 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.21
LogP ≤ 525.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 158418292) 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.
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?
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 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)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?
The InChIKey is HAEFJEMXPYVWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5.C23H26N2O5.C23H26O5.C16H17N.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;1-2-15-13-9-5-3-7-11(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;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?
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 has a molecular weight of 1742.21 g/mol, XLogP of 25.15, 28 rotatable bonds, 6 hydrogen bond donors, and 17 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 is sourced from PubChem (CID 158418292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).