4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C80H80N4O6 — CID 91467704

IUPAC4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(=O)O)cc4)cc3)cc21.Cc1cccc(N(c2ccccc2)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)c1
InChIInChI=1S/C50H59NO2.C30H21N3O4/c1-5-7-9-11-13-15-33-50(34-16-14-12-10-8-6-2)47-35-38(4)19-31-45(47)46-32-24-41(36-48(46)50)39-20-27-43(28-21-39)51(42-25-17-37(3)18-26-42)44-29-22-40(23-30-44)49(52)53;1-18-7-6-10-22(15-18)32(19-8-4-3-5-9-19)20-11-13-21(14-12-20)33-29(36)25-16-23-24(17-26(25)30(33)37)28(35)31(2)27(23)34/h17-32,35-36H,5-16,33-34H2,1-4H3,(H,52,53);3-17H,1-2H3
InChIKeyHBQISBAJQOVGTL-UHFFFAOYSA-N
MW1193.54 g/mol
LogP19.12
Rot. Bonds23

About 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 91467704) has the molecular formula C80H80N4O6 and a molecular weight of 1193.54 g/mol. Its IUPAC name is 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID91467704
Molecular FormulaC80H80N4O6
Molecular Weight1193.54 g/mol
Exact Mass1192.61
IUPAC Name4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(=O)O)cc4)cc3)cc21.Cc1cccc(N(c2ccccc2)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)c1
InChIInChI=1S/C50H59NO2.C30H21N3O4/c1-5-7-9-11-13-15-33-50(34-16-14-12-10-8-6-2)47-35-38(4)19-31-45(47)46-32-24-41(36-48(46)50)39-20-27-43(28-21-39)51(42-25-17-37(3)18-26-42)44-29-22-40(23-30-44)49(52)53;1-18-7-6-10-22(15-18)32(19-8-4-3-5-9-19)20-11-13-21(14-12-20)33-29(36)25-16-23-24(17-26(25)30(33)37)28(35)31(2)27(23)34/h17-32,35-36H,5-16,33-34H2,1-4H3,(H,52,53);3-17H,1-2H3
InChIKeyHBQISBAJQOVGTL-UHFFFAOYSA-N
XLogP19.12
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.54
LogP ≤ 519.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
CID 139983913
N-[4-(6,7-dimethyl-9,9-dioctylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[4-[4-(N-phenylanilino)phenyl]phenyl]carbazol-2-yl]phenyl]aniline
CID 177287476
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-dihexyl-7-[2-methyl-7-[7-methyl-9-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]carbazol-2-yl]carbazol-9-yl]-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 134212481
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
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
1-[2-[4-(N-[4-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-[9,9-dibenzyl-7-(9,9-dibenzyl-7-methylfluoren-2-yl)fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]fluoren-2-yl]phenyl]anilino)phenyl]-7-methyl-9-octanoylfluoren-9-yl]octan-1-one
CID 140812401

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 91467704) is 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(=O)O)cc4)cc3)cc21.Cc1cccc(N(c2ccccc2)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)c1.
What is the InChIKey of 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is HBQISBAJQOVGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59NO2.C30H21N3O4/c1-5-7-9-11-13-15-33-50(34-16-14-12-10-8-6-2)47-35-38(4)19-31-45(47)46-32-24-41(36-48(46)50)39-20-27-43(28-21-39)51(42-25-17-37(3)18-26-42)44-29-22-40(23-30-44)49(52)53;1-18-7-6-10-22(15-18)32(19-8-4-3-5-9-19)20-11-13-21(14-12-20)33-29(36)25-16-23-24(17-26(25)30(33)37)28(35)31(2)27(23)34/h17-32,35-36H,5-16,33-34H2,1-4H3,(H,52,53);3-17H,1-2H3.
What are the key properties of 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1193.54 g/mol, XLogP of 19.12, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)benzoic acid;6-methyl-2-[4-(N-(3-methylphenyl)anilino)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 91467704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).