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

C64H42N4 — CID 67690357

IUPAC4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc54)cc3)n2)cc1
InChIInChI=1S/C64H42N4/c1-5-19-45(20-6-1)61-65-62(46-21-7-2-8-22-46)67-63(66-61)47-37-35-43(36-38-47)51-29-17-33-57-59(51)53-27-13-15-31-55(53)64(57)56-32-16-14-28-54(56)60-52(30-18-34-58(60)64)44-39-41-50(42-40-44)68(48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H
InChIKeyQSZRERQNLXCDQG-UHFFFAOYSA-N
MW867.07 g/mol
LogP16.02
Rot. Bonds8

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

4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline (PubChem CID 67690357) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline
PubChem CID67690357
Molecular FormulaC64H42N4
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Name4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc54)cc3)n2)cc1
InChIInChI=1S/C64H42N4/c1-5-19-45(20-6-1)61-65-62(46-21-7-2-8-22-46)67-63(66-61)47-37-35-43(36-38-47)51-29-17-33-57-59(51)53-27-13-15-31-55(53)64(57)56-32-16-14-28-54(56)60-52(30-18-34-58(60)64)44-39-41-50(42-40-44)68(48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H
InChIKeyQSZRERQNLXCDQG-UHFFFAOYSA-N
XLogP16.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline (CID 67690357) is 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc54)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline?
The InChIKey is QSZRERQNLXCDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-5-19-45(20-6-1)61-65-62(46-21-7-2-8-22-46)67-63(66-61)47-37-35-43(36-38-47)51-29-17-33-57-59(51)53-27-13-15-31-55(53)64(57)56-32-16-14-28-54(56)60-52(30-18-34-58(60)64)44-39-41-50(42-40-44)68(48-23-9-3-10-24-48)49-25-11-4-12-26-49/h1-42H.
What are the key properties of 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline?
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline has a molecular weight of 867.07 g/mol, XLogP of 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-yl]-N,N-diphenylaniline is sourced from PubChem (CID 67690357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).