6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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

C156H202B2Br2N4O6 — CID 157198130

IUPAC6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCOc1ccc(-c2nc3c4ccc(-c5ccc6c(c5)-c5ccc(-c7ccccc7)cc5C6(CCCCCCCC)CCCCCCCC)cc4c4cc(-c5ccccc5)ccc4c3n2CCCCCCCC)cc1.CCCCCCCCOc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3n2CCCCCCCC)cc1
InChIInChI=1S/C78H94N2O.C41H64B2O4.C37H44Br2N2O/c1-5-9-13-17-21-31-51-78(52-32-22-18-14-10-6-2)73-50-44-64(57-72(73)67-47-41-65(58-74(67)78)60-37-29-26-30-38-60)63-42-48-68-70(56-63)71-55-62(59-35-27-25-28-36-59)43-49-69(71)76-75(68)79-77(80(76)53-33-23-19-15-11-7-3)61-39-45-66(46-40-61)81-54-34-24-20-16-12-8-4;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;1-3-5-7-9-11-13-23-41-36-32-22-18-29(39)26-34(32)33-25-28(38)17-21-31(33)35(36)40-37(41)27-15-19-30(20-16-27)42-24-14-12-10-8-6-4-2/h25-30,35-50,55-58H,5-24,31-34,51-54H2,1-4H3;23-26,29-30H,11-22,27-28H2,1-10H3;15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyAQMFNOBNTIDFBV-UHFFFAOYSA-N
MW2410.79 g/mol
LogP46.57
Rot. Bonds65

About 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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

6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 (PubChem CID 157198130) has the molecular formula C156H202B2Br2N4O6 and a molecular weight of 2410.79 g/mol. Its IUPAC name is 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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.

Molecular Properties

Compound Name6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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
PubChem CID157198130
Molecular FormulaC156H202B2Br2N4O6
Molecular Weight2410.79 g/mol
Exact Mass2407.42
IUPAC Name6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCOc1ccc(-c2nc3c4ccc(-c5ccc6c(c5)-c5ccc(-c7ccccc7)cc5C6(CCCCCCCC)CCCCCCCC)cc4c4cc(-c5ccccc5)ccc4c3n2CCCCCCCC)cc1.CCCCCCCCOc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3n2CCCCCCCC)cc1
InChIInChI=1S/C78H94N2O.C41H64B2O4.C37H44Br2N2O/c1-5-9-13-17-21-31-51-78(52-32-22-18-14-10-6-2)73-50-44-64(57-72(73)67-47-41-65(58-74(67)78)60-37-29-26-30-38-60)63-42-48-68-70(56-63)71-55-62(59-35-27-25-28-36-59)43-49-69(71)76-75(68)79-77(80(76)53-33-23-19-15-11-7-3)61-39-45-66(46-40-61)81-54-34-24-20-16-12-8-4;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;1-3-5-7-9-11-13-23-41-36-32-22-18-29(39)26-34(32)33-25-28(38)17-21-31(33)35(36)40-37(41)27-15-19-30(20-16-27)42-24-14-12-10-8-6-4-2/h25-30,35-50,55-58H,5-24,31-34,51-54H2,1-4H3;23-26,29-30H,11-22,27-28H2,1-10H3;15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyAQMFNOBNTIDFBV-UHFFFAOYSA-N
XLogP46.57
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds65
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002410.79
LogP ≤ 546.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 with MolForge

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Related Compounds

5,10-Dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90991991
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;5,10-dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;methane;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 161641096
5,10-Dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole
CID 57667610
5,10-Dibromo-2-(2-hexoxynaphthalen-1-yl)-3-hexylphenanthro[9,10-d]imidazole
CID 57667614
5-(9,9-Dioctyl-7-phenylfluoren-2-yl)-2-(4-octoxyphenyl)-1-octyl-10-phenylphenanthro[9,10-d]imidazole
CID 57667616
5-(9,9-Dioctyl-7-phenylfluoren-2-yl)-2-(4-octoxyphenyl)-3-octyl-10-phenylphenanthro[9,10-d]imidazole
CID 57667618
5,10-Dibromo-2-[4-(2-ethylhexoxy)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 57667620
5,10-Dibromo-2-(2-pentoxynaphthalen-1-yl)-3-pentylphenanthro[9,10-d]imidazole
CID 57667627
6,9-Dibromo-2-(2,4-dioctoxyphenyl)-3-octylphenanthro[9,10-d]imidazole
CID 57667631
5,10-Dibromo-3-hexyl-2-(4-methoxynaphthalen-1-yl)phenanthro[9,10-d]imidazole
CID 57667632
5,10-Dibromo-2-(2-hexoxyphenyl)-3-hexylphenanthro[9,10-d]imidazole
CID 57667639
2-(4-Octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole
CID 57667644

Frequently Asked Questions

What is the IUPAC name of 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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?
The IUPAC name of 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 (CID 157198130) is 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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.
What is the SMILES notation for 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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?
The canonical SMILES for 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCOc1ccc(-c2nc3c4ccc(-c5ccc6c(c5)-c5ccc(-c7ccccc7)cc5C6(CCCCCCCC)CCCCCCCC)cc4c4cc(-c5ccccc5)ccc4c3n2CCCCCCCC)cc1.CCCCCCCCOc1ccc(-c2nc3c4ccc(Br)cc4c4cc(Br)ccc4c3n2CCCCCCCC)cc1.
What is the InChIKey of 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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?
The InChIKey is AQMFNOBNTIDFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H94N2O.C41H64B2O4.C37H44Br2N2O/c1-5-9-13-17-21-31-51-78(52-32-22-18-14-10-6-2)73-50-44-64(57-72(73)67-47-41-65(58-74(67)78)60-37-29-26-30-38-60)63-42-48-68-70(56-63)71-55-62(59-35-27-25-28-36-59)43-49-69(71)76-75(68)79-77(80(76)53-33-23-19-15-11-7-3)61-39-45-66(46-40-61)81-54-34-24-20-16-12-8-4;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;1-3-5-7-9-11-13-23-41-36-32-22-18-29(39)26-34(32)33-25-28(38)17-21-31(33)35(36)40-37(41)27-15-19-30(20-16-27)42-24-14-12-10-8-6-4-2/h25-30,35-50,55-58H,5-24,31-34,51-54H2,1-4H3;23-26,29-30H,11-22,27-28H2,1-10H3;15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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?
6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 has a molecular weight of 2410.79 g/mol, XLogP of 46.57, 65 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;6-(9,9-dioctyl-7-phenylfluoren-3-yl)-2-(4-octoxyphenyl)-1-octyl-9-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 is sourced from PubChem (CID 157198130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).