2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole

C94H100Br2N4 — CID 134952836

IUPAC2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-n3c(-c4cc(Br)c(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5ccccc5-6)cc4Br)nc4c5ccccc5c5ccccc5c43)cc21
InChIInChI=1S/C94H100Br2N4/c1-5-9-13-17-21-37-57-93(58-38-22-18-14-10-6-2)81-51-35-33-45-71(81)73-55-53-65(61-83(73)93)99-89-77-49-31-27-43-69(77)67-41-25-29-47-75(67)87(89)97-91(99)79-63-86(96)80(64-85(79)95)92-98-88-76-48-30-26-42-68(76)70-44-28-32-50-78(70)90(88)100(92)66-54-56-74-72-46-34-36-52-82(72)94(84(74)62-66,59-39-23-19-15-11-7-3)60-40-24-20-16-12-8-4/h25-36,41-56,61-64H,5-24,37-40,57-60H2,1-4H3
InChIKeyTUFOSNQGONNRLL-UHFFFAOYSA-N
MW1445.67 g/mol
LogP29.37
Rot. Bonds32

About 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole

2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole (PubChem CID 134952836) has the molecular formula C94H100Br2N4 and a molecular weight of 1445.67 g/mol. Its IUPAC name is 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole
PubChem CID134952836
Molecular FormulaC94H100Br2N4
Molecular Weight1445.67 g/mol
Exact Mass1442.63
IUPAC Name2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-n3c(-c4cc(Br)c(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5ccccc5-6)cc4Br)nc4c5ccccc5c5ccccc5c43)cc21
InChIInChI=1S/C94H100Br2N4/c1-5-9-13-17-21-37-57-93(58-38-22-18-14-10-6-2)81-51-35-33-45-71(81)73-55-53-65(61-83(73)93)99-89-77-49-31-27-43-69(77)67-41-25-29-47-75(67)87(89)97-91(99)79-63-86(96)80(64-85(79)95)92-98-88-76-48-30-26-42-68(76)70-44-28-32-50-78(70)90(88)100(92)66-54-56-74-72-46-34-36-52-82(72)94(84(74)62-66,59-39-23-19-15-11-7-3)60-40-24-20-16-12-8-4/h25-36,41-56,61-64H,5-24,37-40,57-60H2,1-4H3
InChIKeyTUFOSNQGONNRLL-UHFFFAOYSA-N
XLogP29.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.67
LogP ≤ 529.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole with MolForge

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Related Compounds

3-Phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole
CID 59642893
4,4'-Bis(1-phenyl-1H-phenanthro[9,10-d]imidazol-2-yl)-1,1'-biphenyl
CID 87409902
4-[4-[3-(4-tert-butylphenyl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-N,N-diphenylaniline
CID 101559643
2-(4-(9h-Carbazol-9-yl)phenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 102458690
5,13-Diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene
CID 122397906
2-(4-(7-(9,9-Dimethylacridin-10(9h)-yl)-9,9-diethyl-9h-fluoren-2-yl)phenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 142737536
4-[7-(5-Fluoro-1-phenylbenzimidazol-2-yl)-9,9-dimethylfluoren-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 117982684
12-[4-(7-Fluoro-9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 144595942
12-[4-(4-Fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]indolo[2,3-a]carbazole
CID 167267911
12-[4-(2-Fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-[2-(1,1,2,2,3,3-hexamethylinden-4-yl)phenyl]indolo[2,3-a]carbazole
CID 167267914
12-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)indolo[2,3-a]carbazole
CID 167268004
12-[4-(3-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-11-(1,1,3,3-tetramethyl-2H-inden-5-yl)indolo[2,3-a]carbazole
CID 167268026

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole?
The IUPAC name of 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole (CID 134952836) is 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-n3c(-c4cc(Br)c(-c5nc6c7ccccc7c7ccccc7c6n5-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5ccccc5-6)cc4Br)nc4c5ccccc5c5ccccc5c43)cc21.
What is the InChIKey of 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole?
The InChIKey is TUFOSNQGONNRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H100Br2N4/c1-5-9-13-17-21-37-57-93(58-38-22-18-14-10-6-2)81-51-35-33-45-71(81)73-55-53-65(61-83(73)93)99-89-77-49-31-27-43-69(77)67-41-25-29-47-75(67)87(89)97-91(99)79-63-86(96)80(64-85(79)95)92-98-88-76-48-30-26-42-68(76)70-44-28-32-50-78(70)90(88)100(92)66-54-56-74-72-46-34-36-52-82(72)94(84(74)62-66,59-39-23-19-15-11-7-3)60-40-24-20-16-12-8-4/h25-36,41-56,61-64H,5-24,37-40,57-60H2,1-4H3.
What are the key properties of 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole?
2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole has a molecular weight of 1445.67 g/mol, XLogP of 29.37, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dibromo-4-[3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazol-2-yl]phenyl]-3-(9,9-dioctylfluoren-2-yl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 134952836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).