3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline

C57H41N — CID 145025124

IUPAC3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
SMILESCc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1C
InChIInChI=1S/C57H41N/c1-38-14-6-7-17-47(38)48-35-33-46(36-39(48)2)58(44-29-24-41(25-30-44)40-15-4-3-5-16-40)45-31-26-42(27-32-45)43-28-34-52-51-20-10-13-23-55(51)57(56(52)37-43)53-21-11-8-18-49(53)50-19-9-12-22-54(50)57/h3-37H,1-2H3
InChIKeyBRDKKFHAVDZUPX-UHFFFAOYSA-N
MW739.96 g/mol
LogP15.12
Rot. Bonds6

About 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline

3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline (PubChem CID 145025124) has the molecular formula C57H41N and a molecular weight of 739.96 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
PubChem CID145025124
Molecular FormulaC57H41N
Molecular Weight739.96 g/mol
Exact Mass739.32
IUPAC Name3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
SMILESCc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1C
InChIInChI=1S/C57H41N/c1-38-14-6-7-17-47(38)48-35-33-46(36-39(48)2)58(44-29-24-41(25-30-44)40-15-4-3-5-16-40)45-31-26-42(27-32-45)43-28-34-52-51-20-10-13-23-55(51)57(56(52)37-43)53-21-11-8-18-49(53)50-19-9-12-22-54(50)57/h3-37H,1-2H3
InChIKeyBRDKKFHAVDZUPX-UHFFFAOYSA-N
XLogP15.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.96
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 145025123
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
N-(9,9-diphenylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298477
2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 167177680
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298482
N-(9,9-diphenylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]-9,9-diphenylfluoren-2-amine
CID 118298184
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
2-N'-[4-(3-methylphenyl)phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 170019632

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline?
The IUPAC name of 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline (CID 145025124) is 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline.
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline is Cc1ccccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1C.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline?
The InChIKey is BRDKKFHAVDZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N/c1-38-14-6-7-17-47(38)48-35-33-46(36-39(48)2)58(44-29-24-41(25-30-44)40-15-4-3-5-16-40)45-31-26-42(27-32-45)43-28-34-52-51-20-10-13-23-55(51)57(56(52)37-43)53-21-11-8-18-49(53)50-19-9-12-22-54(50)57/h3-37H,1-2H3.
What are the key properties of 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline?
3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline has a molecular weight of 739.96 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline is sourced from PubChem (CID 145025124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).