4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline

C66H46N4 — CID 123435788

IUPAC4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESc1ccc(CC(c2ccccc2)c2ccc(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C66H46N4/c1-5-19-45(20-6-1)43-58(46-21-7-2-8-22-46)47-33-35-48(36-34-47)63-67-64(49-37-40-53(41-38-49)70(51-23-9-3-10-24-51)52-25-11-4-12-26-52)69-65(68-63)50-39-42-57-56-29-15-18-32-61(56)66(62(57)44-50)59-30-16-13-27-54(59)55-28-14-17-31-60(55)66/h1-42,44,58H,43H2
InChIKeyCKSVLCWPWYTRLR-UHFFFAOYSA-N
MW895.12 g/mol
LogP16.06
Rot. Bonds10

About 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline

4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (PubChem CID 123435788) has the molecular formula C66H46N4 and a molecular weight of 895.12 g/mol. Its IUPAC name is 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
PubChem CID123435788
Molecular FormulaC66H46N4
Molecular Weight895.12 g/mol
Exact Mass894.37
IUPAC Name4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
SMILESc1ccc(CC(c2ccccc2)c2ccc(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C66H46N4/c1-5-19-45(20-6-1)43-58(46-21-7-2-8-22-46)47-33-35-48(36-34-47)63-67-64(49-37-40-53(41-38-49)70(51-23-9-3-10-24-51)52-25-11-4-12-26-52)69-65(68-63)50-39-42-57-56-29-15-18-32-61(56)66(62(57)44-50)59-30-16-13-27-54(59)55-28-14-17-31-60(55)66/h1-42,44,58H,43H2
InChIKeyCKSVLCWPWYTRLR-UHFFFAOYSA-N
XLogP16.06
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 58233363
N-[4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 88886994
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 121340784
2-[7'-(3,4-diphenylbutan-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 90706783
4-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylfluoren-9-yl]-N,N-diphenylaniline;4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylfluoren-9-yl]-N,N-diphenylaniline;N-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylfluoren-9-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161181165
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
2-phenyl-4-(4-phenylphenyl)-6-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-yl-1,3,5-triazine
CID 146778446
4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline
CID 143893805
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine
CID 143437974
1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine
CID 123954452

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline (CID 123435788) is 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline is c1ccc(CC(c2ccccc2)c2ccc(-c3nc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
The InChIKey is CKSVLCWPWYTRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4/c1-5-19-45(20-6-1)43-58(46-21-7-2-8-22-46)47-33-35-48(36-34-47)63-67-64(49-37-40-53(41-38-49)70(51-23-9-3-10-24-51)52-25-11-4-12-26-52)69-65(68-63)50-39-42-57-56-29-15-18-32-61(56)66(62(57)44-50)59-30-16-13-27-54(59)55-28-14-17-31-60(55)66/h1-42,44,58H,43H2.
What are the key properties of 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline?
4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline has a molecular weight of 895.12 g/mol, XLogP of 16.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,2-diphenylethyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 123435788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).