N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline

C87H100Br2N2 — CID 153472811

IUPACN-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(-c5ccc(CCCC)cc5)cc4)cc3)ccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3-c1cc(CCCCCC)c(Br)cc1CCCCCC
InChIInChI=1S/C87H100Br2N2/c1-6-11-16-20-22-29-56-87(57-30-23-21-17-12-7-2)81-59-70(68-42-50-75(51-43-68)90(76-52-46-73(88)47-53-76)74-48-40-67(41-49-74)66-38-36-64(37-39-66)31-15-10-5)44-54-77(81)78-63-86-80(62-82(78)87)79-58-69(65-32-27-24-28-33-65)45-55-84(79)91(86)85-61-71(34-25-18-13-8-3)83(89)60-72(85)35-26-19-14-9-4/h24,27-28,32-33,36-55,58-63H,6-23,25-26,29-31,34-35,56-57H2,1-5H3
InChIKeyWFGXYYJBTJFONU-UHFFFAOYSA-N
MW1333.58 g/mol
LogP28.14
Rot. Bonds34

About N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline

N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline (PubChem CID 153472811) has the molecular formula C87H100Br2N2 and a molecular weight of 1333.58 g/mol. Its IUPAC name is N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline
PubChem CID153472811
Molecular FormulaC87H100Br2N2
Molecular Weight1333.58 g/mol
Exact Mass1330.63
IUPAC NameN-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(-c5ccc(CCCC)cc5)cc4)cc3)ccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3-c1cc(CCCCCC)c(Br)cc1CCCCCC
InChIInChI=1S/C87H100Br2N2/c1-6-11-16-20-22-29-56-87(57-30-23-21-17-12-7-2)81-59-70(68-42-50-75(51-43-68)90(76-52-46-73(88)47-53-76)74-48-40-67(41-49-74)66-38-36-64(37-39-66)31-15-10-5)44-54-77(81)78-63-86-80(62-82(78)87)79-58-69(65-32-27-24-28-33-65)45-55-84(79)91(86)85-61-71(34-25-18-13-8-3)83(89)60-72(85)35-26-19-14-9-4/h24,27-28,32-33,36-55,58-63H,6-23,25-26,29-31,34-35,56-57H2,1-5H3
InChIKeyWFGXYYJBTJFONU-UHFFFAOYSA-N
XLogP28.14
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.58
LogP ≤ 528.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline with MolForge

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Related Compounds

N-[4-[4-[4-(4-butylphenyl)-N-[4-[4-[4-(4-butylphenyl)-N-[4-[2,5-dihexyl-4-(9-methyl-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-5-yl)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-N-(4-ethenylphenyl)-4-methylaniline
CID 153472810
N-[4-[9-[2,5-dihexyl-4-(9-methyl-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-5-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-5-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 153472874
N-[4-[9-[2,5-dihexyl-4-(9-methyl-7,7-dioctyl-2-phenylindeno[2,1-b]carbazol-5-yl)phenyl]-7,7-dioctyl-2-phenylindeno[2,1-b]carbazol-5-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 153472803
N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 153472833
N-[4-[4-(4-tert-butyl-N-[4-(9-methyl-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-5-yl)phenyl]anilino)phenyl]phenyl]-N-(4-tert-butylphenyl)-4-methylaniline;N-[4-(4-butylphenyl)phenyl]-N-[4-[2,5-dihexyl-4-(9-methyl-7,7-dioctyl-3-phenylindeno[1,2-a]carbazol-12-yl)phenyl]phenyl]-4-methylaniline;N-[4-(4-butylphenyl)phenyl]-N-[4-[2,5-dihexyl-4-(10-methyl-12,12-dioctyl-2-phenylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-4-methylaniline
CID 159625126
N-[4-(9,9-didodecyl-7-methylfluoren-2-yl)phenyl]-N-[4-[9-[3-[4-(4-hexylphenyl)phenyl]phenyl]carbazol-3-yl]phenyl]-4-methylaniline
CID 170261213
7-(4-bromo-2,5-dihexylphenyl)-5-[9-(4-bromo-2,5-dihexylphenyl)carbazol-3-yl]benzo[c]carbazole
CID 153472880
N-(4-tert-butylphenyl)-N-[4-[10-[2,5-dihexyl-4-(10-methyl-12,12-dioctyl-2-phenylindeno[1,2-c]carbazol-5-yl)phenyl]-12,12-dioctyl-2-phenylindeno[1,2-c]carbazol-5-yl]phenyl]-4-methylaniline
CID 153472822
N-[7-(9,9-didodecyl-7-methylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-N-[4-[9-(4-hexylphenyl)carbazol-3-yl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 177287687
4-[7-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]-N,N-bis(4-tert-butylphenyl)aniline;9-[7-(3,6-dihexylcarbazol-9-yl)-9,9-dioctylfluoren-2-yl]-3,6-dihexylcarbazole;2-N,2-N,7-N,7-N-tetrakis(4-hexylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 159196354
7-(4-bromo-2,5-dihexylphenyl)-10-[9-(4-bromo-2,5-dihexylphenyl)carbazol-3-yl]benzo[c]carbazole
CID 153472898
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline?
The IUPAC name of N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline (CID 153472811) is N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline.
What is the SMILES notation for N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline?
The canonical SMILES for N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(-c5ccc(CCCC)cc5)cc4)cc3)ccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3-c1cc(CCCCCC)c(Br)cc1CCCCCC.
What is the InChIKey of N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline?
The InChIKey is WFGXYYJBTJFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H100Br2N2/c1-6-11-16-20-22-29-56-87(57-30-23-21-17-12-7-2)81-59-70(68-42-50-75(51-43-68)90(76-52-46-73(88)47-53-76)74-48-40-67(41-49-74)66-38-36-64(37-39-66)31-15-10-5)44-54-77(81)78-63-86-80(62-82(78)87)79-58-69(65-32-27-24-28-33-65)45-55-84(79)91(86)85-61-71(34-25-18-13-8-3)83(89)60-72(85)35-26-19-14-9-4/h24,27-28,32-33,36-55,58-63H,6-23,25-26,29-31,34-35,56-57H2,1-5H3.
What are the key properties of N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline?
N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline has a molecular weight of 1333.58 g/mol, XLogP of 28.14, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-bromo-2,5-dihexylphenyl)-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-N-(4-bromophenyl)-4-(4-butylphenyl)aniline is sourced from PubChem (CID 153472811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).