[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone

C92H114N2O — CID 59273739

IUPAC[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[nH]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21
InChIInChI=1S/C92H114N2O/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6/h33-47,49-54,59-67,79,93H,9-32,48,55-58H2,1-8H3
InChIKeyYLIRUMNDGMRTRC-UHFFFAOYSA-N
MW1263.94 g/mol
LogP27.45
Rot. Bonds37

About [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone

[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone (PubChem CID 59273739) has the molecular formula C92H114N2O and a molecular weight of 1263.94 g/mol. Its IUPAC name is [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone
PubChem CID59273739
Molecular FormulaC92H114N2O
Molecular Weight1263.94 g/mol
Exact Mass1262.89
IUPAC Name[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[nH]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21
InChIInChI=1S/C92H114N2O/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6/h33-47,49-54,59-67,79,93H,9-32,48,55-58H2,1-8H3
InChIKeyYLIRUMNDGMRTRC-UHFFFAOYSA-N
XLogP27.45
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.94
LogP ≤ 527.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

[3-[7-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-(1H-pyrrol-2-yl)methanone
CID 59302115
iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
CID 59273738
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
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
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-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
9-hexyl-7,9-dimethyl-N-[4-[4-(N-methylanilino)phenyl]cyclohexa-2,4-dien-1-yl]-N-phenylfluoren-2-amine
CID 70807930
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
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

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone (CID 59273739) is [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[nH]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21.
What is the InChIKey of [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is YLIRUMNDGMRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H114N2O/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6/h33-47,49-54,59-67,79,93H,9-32,48,55-58H2,1-8H3.
What are the key properties of [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone?
[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 1263.94 g/mol, XLogP of 27.45, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 59273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).