carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine

C134H173N9O17 — CID 162178423

About carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine

carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine (PubChem CID 162178423) has the molecular formula C134H173N9O17 and a molecular weight of 2181.90 g/mol. Its IUPAC name is carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine.

Molecular Properties

• Compound Name: carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine
• PubChem CID: 162178423
• Molecular Formula: C134H173N9O17
• Molecular Weight: 2181.90 g/mol
• Exact Mass: 2180.29
• IUPAC Name: carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine
• SMILES: CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C.CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccccc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.O=C=O
• InChI: InChI=1S/C28H29N3O2.C28H36O4.C26H37N3O3.C26H36O3.C25H35N3O3.CO2/c1-27(2)13-14-28(3,4)22-17-25-20(16-21(22)27)26(18-9-7-6-8-10-18)29-23-15-19(31(32)33)11-12-24(23)30(25)5;1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31;1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31;1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28;1-7-8-9-12-31-21-14-19-18(24(2,3)10-11-25(19,4)5)13-20(21)28(6)23-26-15-17(16-27-23)22(29)30;2-1-3/h6-12,15-17H,13-14H2,1-5H3;9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31);14-17H,7-13H2,1-6H3,(H,30,31);9-11,15-17H,8,12-14H2,1-7H3,(H,27,28);13-16H,7-12H2,1-6H3,(H,29,30);/b;12-10+;;10-9+,18-15+,19-11-
• InChIKey: ZORVYABPSJSTOE-DFEQOWBYSA-N
• XLogP: 32.61
• TPSA: 357.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.90
LogP ≤ 5	32.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine?

The IUPAC name of carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine (CID 162178423) is carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine.

What is the SMILES notation for carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine?

The canonical SMILES for carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine is CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C.CN1c2ccc([N+](=O)[O-])cc2N=C(c2ccccc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.O=C=O.

What is the InChIKey of carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine?

The InChIKey is ZORVYABPSJSTOE-DFEQOWBYSA-N. The full InChI is InChI=1S/C28H29N3O2.C28H36O4.C26H37N3O3.C26H36O3.C25H35N3O3.CO2/c1-27(2)13-14-28(3,4)22-17-25-20(16-21(22)27)26(18-9-7-6-8-10-18)29-23-15-19(31(32)33)11-12-24(23)30(25)5;1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31;1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31;1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28;1-7-8-9-12-31-21-14-19-18(24(2,3)10-11-25(19,4)5)13-20(21)28(6)23-26-15-17(16-27-23)22(29)30;2-1-3/h6-12,15-17H,13-14H2,1-5H3;9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31);14-17H,7-13H2,1-6H3,(H,30,31);9-11,15-17H,8,12-14H2,1-7H3,(H,27,28);13-16H,7-12H2,1-6H3,(H,29,30);/b;12-10+;;10-9+,18-15+,19-11-;;.

What are the key properties of carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine?

carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine has a molecular weight of 2181.90 g/mol, XLogP of 32.61, 34 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid;5,7,7,10,10-pentamethyl-2-nitro-12-phenyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 162178423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).