5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C158H198B2Br2N4O6 — CID 159259253

About 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 159259253) has the molecular formula C158H198B2Br2N4O6 and a molecular weight of 2430.78 g/mol. Its IUPAC name is 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

• Compound Name: 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• PubChem CID: 159259253
• Molecular Formula: C158H198B2Br2N4O6
• Molecular Weight: 2430.78 g/mol
• Exact Mass: 2427.39
• IUPAC Name: 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• SMILES: C.C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c5ccc(-c6ccccc6)cc5c5c(nc(-c6c(OCCCCCC)ccc7ccccc67)n5CCCCCC)c4c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCOc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1CCCCCC
• InChI: InChI=1S/C78H88N2O.C41H64B2O4.C37H38Br2N2O.2CH4/c1-5-9-13-17-19-29-49-78(50-30-20-18-14-10-6-2)71-55-62(58-35-25-22-26-36-58)41-46-67(71)68-47-42-63(56-72(68)78)61-40-44-65-66-45-39-60(57-33-23-21-24-34-57)54-70(66)76-75(69(65)53-61)79-77(80(76)51-31-15-11-7-3)74-64-38-28-27-37-59(64)43-48-73(74)81-52-32-16-12-8-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-11-21-41-36-32-24-27(39)17-19-30(32)29-18-16-26(38)23-31(29)35(36)40-37(41)34-28-14-10-9-13-25(28)15-20-33(34)42-22-12-8-6-4-2;;/h21-28,33-48,53-56H,5-20,29-32,49-52H2,1-4H3;23-26,29-30H,11-22,27-28H2,1-10H3;9-10,13-20,23-24H,3-8,11-12,21-22H2,1-2H3;2*1H4
• InChIKey: KWHIJOBJYVNCAC-UHFFFAOYSA-N
• XLogP: 47.02
• TPSA: 91.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2430.78
LogP ≤ 5	47.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The IUPAC name of 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 159259253) is 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

What is the SMILES notation for 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The canonical SMILES for 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c5ccc(-c6ccccc6)cc5c5c(nc(-c6c(OCCCCCC)ccc7ccccc67)n5CCCCCC)c4c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCOc1ccc2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1CCCCCC.

What is the InChIKey of 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The InChIKey is KWHIJOBJYVNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88N2O.C41H64B2O4.C37H38Br2N2O.2CH4/c1-5-9-13-17-19-29-49-78(50-30-20-18-14-10-6-2)71-55-62(58-35-25-22-26-36-58)41-46-67(71)68-47-42-63(56-72(68)78)61-40-44-65-66-45-39-60(57-33-23-21-24-34-57)54-70(66)76-75(69(65)53-61)79-77(80(76)51-31-15-11-7-3)74-64-38-28-27-37-59(64)43-48-73(74)81-52-32-16-12-8-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-11-21-41-36-32-24-27(39)17-19-30(32)29-18-16-26(38)23-31(29)35(36)40-37(41)34-28-14-10-9-13-25(28)15-20-33(34)42-22-12-8-6-4-2;;/h21-28,33-48,53-56H,5-20,29-32,49-52H2,1-4H3;23-26,29-30H,11-22,27-28H2,1-10H3;9-10,13-20,23-24H,3-8,11-12,21-22H2,1-2H3;2*1H4.

What are the key properties of 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 2430.78 g/mol, XLogP of 47.02, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole;5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-(2-hexoxynaphthalen-1-yl)-1-hexyl-10-phenylphenanthro[9,10-d]imidazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 159259253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).