4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine

C89H108N2O2 — CID 58282085

IUPAC4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine
SMILESC=C/C=C/CCCOc1cc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(CCCC)cc4)cc3)cc2)c(OCCC/C=C/C=C)cc1C
InChIInChI=1S/C89H108N2O2/c1-9-15-21-25-27-31-61-89(62-32-28-26-22-16-10-2)85-65-69(7)37-59-82(85)83-60-46-75(67-86(83)89)73-42-51-78(52-43-73)91(81-57-55-80(56-58-81)90(76-47-38-71(39-48-76)35-19-13-5)77-49-40-72(41-50-77)36-20-14-6)79-53-44-74(45-54-79)84-68-87(92-63-33-29-23-17-11-3)70(8)66-88(84)93-64-34-30-24-18-12-4/h11-12,17-18,23-24,37-60,65-68H,3-4,9-10,13-16,19-22,25-36,61-64H2,1-2,5-8H3/b23-17+,24-18+
InChIKeySFRJKSRJRSMDGH-GJHDBBOXSA-N
MW1237.85 g/mol
LogP26.83
Rot. Bonds40

About 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine

4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine (PubChem CID 58282085) has the molecular formula C89H108N2O2 and a molecular weight of 1237.85 g/mol. Its IUPAC name is 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine
PubChem CID58282085
Molecular FormulaC89H108N2O2
Molecular Weight1237.85 g/mol
Exact Mass1236.84
IUPAC Name4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine
SMILESC=C/C=C/CCCOc1cc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(CCCC)cc4)cc3)cc2)c(OCCC/C=C/C=C)cc1C
InChIInChI=1S/C89H108N2O2/c1-9-15-21-25-27-31-61-89(62-32-28-26-22-16-10-2)85-65-69(7)37-59-82(85)83-60-46-75(67-86(83)89)73-42-51-78(52-43-73)91(81-57-55-80(56-58-81)90(76-47-38-71(39-48-76)35-19-13-5)77-49-40-72(41-50-77)36-20-14-6)79-53-44-74(45-54-79)84-68-87(92-63-33-29-23-17-11-3)70(8)66-88(84)93-64-34-30-24-18-12-4/h11-12,17-18,23-24,37-60,65-68H,3-4,9-10,13-16,19-22,25-36,61-64H2,1-2,5-8H3/b23-17+,24-18+
InChIKeySFRJKSRJRSMDGH-GJHDBBOXSA-N
XLogP26.83
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.85
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine
CID 89274056
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 91409805
1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
CID 58668861
1-N,1-N-bis(4-butylphenyl)-4-N-[4-[9,9-dimethyl-7-[7-methyl-9,9-bis(3-methylphenyl)fluoren-2-yl]fluoren-2-yl]phenyl]-4-N-[4-[9-[(4Z)-hepta-4,6-dienyl]-7-methyl-9-(4-methylphenyl)fluoren-2-yl]phenyl]benzene-1,4-diamine
CID 89274071
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
2-decoxy-1,4-dimethylbenzene;9,9-didodecyl-2,7-dimethylfluorene
CID 123681817
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine (CID 58282085) is 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine is C=C/C=C/CCCOc1cc(-c2ccc(N(c3ccc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(C)ccc4-5)cc3)c3ccc(N(c4ccc(CCCC)cc4)c4ccc(CCCC)cc4)cc3)cc2)c(OCCC/C=C/C=C)cc1C.
What is the InChIKey of 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine?
The InChIKey is SFRJKSRJRSMDGH-GJHDBBOXSA-N. The full InChI is InChI=1S/C89H108N2O2/c1-9-15-21-25-27-31-61-89(62-32-28-26-22-16-10-2)85-65-69(7)37-59-82(85)83-60-46-75(67-86(83)89)73-42-51-78(52-43-73)91(81-57-55-80(56-58-81)90(76-47-38-71(39-48-76)35-19-13-5)77-49-40-72(41-50-77)36-20-14-6)79-53-44-74(45-54-79)84-68-87(92-63-33-29-23-17-11-3)70(8)66-88(84)93-64-34-30-24-18-12-4/h11-12,17-18,23-24,37-60,65-68H,3-4,9-10,13-16,19-22,25-36,61-64H2,1-2,5-8H3/b23-17+,24-18+.
What are the key properties of 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine?
4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine has a molecular weight of 1237.85 g/mol, XLogP of 26.83, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2,5-bis[(4E)-hepta-4,6-dienoxy]-4-methylphenyl]phenyl]-1-N,1-N-bis(4-butylphenyl)-4-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58282085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).