4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline

C55H42N2 — CID 145340858

IUPAC4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline
SMILESC[C@H]1C=CC(C/C=C(/c2ccccc2)c2cc(-c3ccc4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4c3)ccc2N)=N1
InChIInChI=1S/C55H42N2/c1-37-21-28-47(57-37)29-31-48(38-13-5-2-6-14-38)51-35-43(27-32-54(51)56)41-24-22-40-34-42(25-23-39(40)33-41)44-26-30-50-49-19-11-12-20-52(49)55(53(50)36-44,45-15-7-3-8-16-45)46-17-9-4-10-18-46/h2-28,30-37H,29,56H2,1H3/b48-31-/t37-/m0/s1
InChIKeyUCOWDPUUAYXBEP-QTNLOUTRSA-N
MW730.96 g/mol
LogP13.34
Rot. Bonds8

About 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline

4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline (PubChem CID 145340858) has the molecular formula C55H42N2 and a molecular weight of 730.96 g/mol. Its IUPAC name is 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline.

Molecular Properties

Compound Name4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline
PubChem CID145340858
Molecular FormulaC55H42N2
Molecular Weight730.96 g/mol
Exact Mass730.33
IUPAC Name4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline
SMILESC[C@H]1C=CC(C/C=C(/c2ccccc2)c2cc(-c3ccc4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4c3)ccc2N)=N1
InChIInChI=1S/C55H42N2/c1-37-21-28-47(57-37)29-31-48(38-13-5-2-6-14-38)51-35-43(27-32-54(51)56)41-24-22-40-34-42(25-23-39(40)33-41)44-26-30-50-49-19-11-12-20-52(49)55(53(50)36-44,45-15-7-3-8-16-45)46-17-9-4-10-18-46/h2-28,30-37H,29,56H2,1H3/b48-31-/t37-/m0/s1
InChIKeyUCOWDPUUAYXBEP-QTNLOUTRSA-N
XLogP13.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.96
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-naphthylimino)acenaphthene
CID 58251389
Benzenamine, N,N'-1,2-acenaphthylenediylidenebis[2,4,6-trimethyl-
CID 3541936
Dian m
CID 10904490
N,N'-Bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 11378297
Bis(N-2-tert-butylphenyl)imineacenaphthene
CID 59047711
4-(7,10-Diphenylfluoranthen-8-yl)aniline
CID 101585447
N1,N2-Bis(4-methyl-2,6-bis((R)-1-phenylethyl)phenyl)acenaphthylene-1,2-diimine
CID 141757779
N,N'-Bis(2,6-dibenzhydryl-4-methylphenyl)acenaphthylene-1,2-diimine
CID 146675078
N-[6-(4-fluorophenyl)-1-methanimidoyl-9,9-dimethylfluoren-2-yl]triphenylen-2-amine
CID 145340881
2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;N,N'-bis(2-methylphenyl)ethane-1,2-diimine;1-N,2-N-bis[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 161645945
19-[4-(1,1-Difluoropropyl)phenyl]-16-[4-(9,9-dimethylfluoren-2-yl)phenyl]-15-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12,15-octaene
CID 169582058
16-[4-(9,9-Dimethylfluoren-3-yl)phenyl]-19-[4-(trifluoromethyl)phenyl]-15-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12,15-octaene
CID 169582232

Frequently Asked Questions

What is the IUPAC name of 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline?
The IUPAC name of 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline (CID 145340858) is 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline.
What is the SMILES notation for 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline?
The canonical SMILES for 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline is C[C@H]1C=CC(C/C=C(/c2ccccc2)c2cc(-c3ccc4cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc4c3)ccc2N)=N1.
What is the InChIKey of 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline?
The InChIKey is UCOWDPUUAYXBEP-QTNLOUTRSA-N. The full InChI is InChI=1S/C55H42N2/c1-37-21-28-47(57-37)29-31-48(38-13-5-2-6-14-38)51-35-43(27-32-54(51)56)41-24-22-40-34-42(25-23-39(40)33-41)44-26-30-50-49-19-11-12-20-52(49)55(53(50)36-44,45-15-7-3-8-16-45)46-17-9-4-10-18-46/h2-28,30-37H,29,56H2,1H3/b48-31-/t37-/m0/s1.
What are the key properties of 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline?
4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline has a molecular weight of 730.96 g/mol, XLogP of 13.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-[(Z)-3-[(2S)-2-methyl-2H-pyrrol-5-yl]-1-phenylprop-1-enyl]aniline is sourced from PubChem (CID 145340858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).