4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline

C66H44N4 — CID 66598617

IUPAC4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4(c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C66H44N4/c1-3-19-56(20-4-1)70(57-21-5-2-6-22-57)58-41-35-48(36-42-58)47-31-37-54(38-32-47)66(61-25-13-11-23-59(61)60-24-12-14-26-62(60)66)55-39-33-49(34-40-55)63-67-64(52-29-27-45-15-7-9-17-50(45)43-52)69-65(68-63)53-30-28-46-16-8-10-18-51(46)44-53/h1-44H
InChIKeyMIDYLBXYFKDTCF-UHFFFAOYSA-N
MW893.11 g/mol
LogP16.68
Rot. Bonds9

About 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline

4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline (PubChem CID 66598617) has the molecular formula C66H44N4 and a molecular weight of 893.11 g/mol. Its IUPAC name is 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline
PubChem CID66598617
Molecular FormulaC66H44N4
Molecular Weight893.11 g/mol
Exact Mass892.36
IUPAC Name4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4(c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C66H44N4/c1-3-19-56(20-4-1)70(57-21-5-2-6-22-57)58-41-35-48(36-42-58)47-31-37-54(38-32-47)66(61-25-13-11-23-59(61)60-24-12-14-26-62(60)66)55-39-33-49(34-40-55)63-67-64(52-29-27-45-15-7-9-17-50(45)43-52)69-65(68-63)53-30-28-46-16-8-10-18-51(46)44-53/h1-44H
InChIKeyMIDYLBXYFKDTCF-UHFFFAOYSA-N
XLogP16.68
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.11
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline (CID 66598617) is 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(C4(c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is MIDYLBXYFKDTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4/c1-3-19-56(20-4-1)70(57-21-5-2-6-22-57)58-41-35-48(36-42-58)47-31-37-54(38-32-47)66(61-25-13-11-23-59(61)60-24-12-14-26-62(60)66)55-39-33-49(34-40-55)63-67-64(52-29-27-45-15-7-9-17-50(45)43-52)69-65(68-63)53-30-28-46-16-8-10-18-51(46)44-53/h1-44H.
What are the key properties of 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline?
4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 893.11 g/mol, XLogP of 16.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]fluoren-9-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 66598617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).