2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C59H37N5 — CID 163625687

IUPAC2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)nc1-c1ccccc1
InChIInChI=1S/C59H37N5/c60-38-50-57(41-23-9-3-10-24-41)61-59(62-58(50)42-25-11-4-12-26-42)43-35-48(39-19-5-1-6-20-39)56(40-21-7-2-8-22-40)55(36-43)64-53-32-18-15-29-47(53)49-37-44(33-34-54(49)64)63-51-30-16-13-27-45(51)46-28-14-17-31-52(46)63/h1-37H
InChIKeyODDOWGHKADQDPC-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.88
Rot. Bonds7

About 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163625687) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163625687
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)nc1-c1ccccc1
InChIInChI=1S/C59H37N5/c60-38-50-57(41-23-9-3-10-24-41)61-59(62-58(50)42-25-11-4-12-26-42)43-35-48(39-19-5-1-6-20-39)56(40-21-7-2-8-22-40)55(36-43)64-53-32-18-15-29-47(53)49-37-44(33-34-54(49)64)63-51-30-16-13-27-45(51)46-28-14-17-31-52(46)63/h1-37H
InChIKeyODDOWGHKADQDPC-UHFFFAOYSA-N
XLogP14.88
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-carbazol-9-yl-3-phenylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163540972
2-[2-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163995316
2-[2-(3,6-diphenylcarbazol-9-yl)-3,4-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[2-(3,6-diphenylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-[3-(3,6-diphenylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163615436
2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163600124
2-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059867
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
4-[3-cyano-4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163596205
3-[3-(3-cyanophenyl)-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446453
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143
2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163625687) is 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)nc1-c1ccccc1.
What is the InChIKey of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is ODDOWGHKADQDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c60-38-50-57(41-23-9-3-10-24-41)61-59(62-58(50)42-25-11-4-12-26-42)43-35-48(39-19-5-1-6-20-39)56(40-21-7-2-8-22-40)55(36-43)64-53-32-18-15-29-47(53)49-37-44(33-34-54(49)64)63-51-30-16-13-27-45(51)46-28-14-17-31-52(46)63/h1-37H.
What are the key properties of 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 815.98 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163625687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).