[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

C93H114N2O — CID 59302115

IUPAC[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[nH]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)c7ccc(C(C)CC)cc7)cc6)ccc4-5)c3)cc21
InChIInChI=1S/C93H114N2O/c1-9-14-18-22-26-30-56-92(57-31-27-23-19-15-10-2)86-61-69(7)38-52-82(86)83-54-44-74(66-88(83)92)76-62-77(64-78(63-76)91(96)90-35-34-60-94-90)75-45-55-85-84-53-43-73(65-87(84)93(89(85)67-75,58-32-28-24-20-16-11-3)59-33-29-25-21-17-12-4)72-41-50-81(51-42-72)95(79-46-36-68(6)37-47-79)80-48-39-71(40-49-80)70(8)13-5/h34-55,60-67,70,94H,9-33,56-59H2,1-8H3
InChIKeyGRVMEYCXRWNNRF-UHFFFAOYSA-N
MW1275.95 g/mol
LogP28.38
Rot. Bonds38

About [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

[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 (PubChem CID 59302115) has the molecular formula C93H114N2O and a molecular weight of 1275.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59302115
Molecular FormulaC93H114N2O
Molecular Weight1275.95 g/mol
Exact Mass1274.89
IUPAC Name[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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[nH]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)c7ccc(C(C)CC)cc7)cc6)ccc4-5)c3)cc21
InChIInChI=1S/C93H114N2O/c1-9-14-18-22-26-30-56-92(57-31-27-23-19-15-10-2)86-61-69(7)38-52-82(86)83-54-44-74(66-88(83)92)76-62-77(64-78(63-76)91(96)90-35-34-60-94-90)75-45-55-85-84-53-43-73(65-87(84)93(89(85)67-75,58-32-28-24-20-16-11-3)59-33-29-25-21-17-12-4)72-41-50-81(51-42-72)95(79-46-36-68(6)37-47-79)80-48-39-71(40-49-80)70(8)13-5/h34-55,60-67,70,94H,9-33,56-59H2,1-8H3
InChIKeyGRVMEYCXRWNNRF-UHFFFAOYSA-N
XLogP28.38
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.95
LogP ≤ 528.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
7-N-[4-(7-butan-2-yl-9,9-dimethylfluoren-2-yl)phenyl]-2-N-[4-(9,9-dioctylfluoren-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 129302630
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
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
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline
CID 88559551
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
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
2-(4-butan-2-ylphenyl)-9,9-dioctyl-7-(2-phenylphenyl)fluorene
CID 59816926
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline;N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 157390320
9-butan-2-ylcarbazole;N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-7-[4-(N-[4-(9,9-dioctylfluoren-2-yl)phenyl]-4-methylanilino)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine
CID 157068052

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)c7ccc(C(C)CC)cc7)cc6)ccc4-5)c3)cc21.
What is the InChIKey of [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?
The InChIKey is GRVMEYCXRWNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H114N2O/c1-9-14-18-22-26-30-56-92(57-31-27-23-19-15-10-2)86-61-69(7)38-52-82(86)83-54-44-74(66-88(83)92)76-62-77(64-78(63-76)91(96)90-35-34-60-94-90)75-45-55-85-84-53-43-73(65-87(84)93(89(85)67-75,58-32-28-24-20-16-11-3)59-33-29-25-21-17-12-4)72-41-50-81(51-42-72)95(79-46-36-68(6)37-47-79)80-48-39-71(40-49-80)70(8)13-5/h34-55,60-67,70,94H,9-33,56-59H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 1275.95 g/mol, XLogP of 28.38, 38 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59302115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).