2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C59H37N5 — CID 163600124

IUPAC2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3ccccc3)c2)nc1-c1ccccc1
InChIInChI=1S/C59H37N5/c60-38-50-55(41-24-10-3-11-25-41)61-59(62-56(50)42-26-12-4-13-27-42)43-36-48(39-20-6-1-7-21-39)57(49(37-43)40-22-8-2-9-23-40)64-51-32-18-16-30-45(51)46-34-35-53-54(58(46)64)47-31-17-19-33-52(47)63(53)44-28-14-5-15-29-44/h1-37H
InChIKeyAYPBKPGRZBWUMB-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.88
Rot. Bonds7

About 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163600124) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163600124
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3ccccc3)c2)nc1-c1ccccc1
InChIInChI=1S/C59H37N5/c60-38-50-55(41-24-10-3-11-25-41)61-59(62-56(50)42-26-12-4-13-27-42)43-36-48(39-20-6-1-7-21-39)57(49(37-43)40-22-8-2-9-23-40)64-51-32-18-16-30-45(51)46-34-35-53-54(58(46)64)47-31-17-19-33-52(47)63(53)44-28-14-5-15-29-44/h1-37H
InChIKeyAYPBKPGRZBWUMB-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

5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
12-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-c]carbazole
CID 146280424
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-5-phenylindolo[3,2-c]carbazole
CID 146280664
5-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 138653760
5-[3-(3,5-dicyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155447467
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163668762
2-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163524007
2,4,5-tri(carbazol-9-yl)-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166855757
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170670829
2-(11,12-diphenylindolo[2,3-a]carbazol-2-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163602679
3-[3-(3-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 155446842

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163600124) is 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3ccccc3)c2)nc1-c1ccccc1.
What is the InChIKey of 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is AYPBKPGRZBWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c60-38-50-55(41-24-10-3-11-25-41)61-59(62-56(50)42-26-12-4-13-27-42)43-36-48(39-20-6-1-7-21-39)57(49(37-43)40-22-8-2-9-23-40)64-51-32-18-16-30-45(51)46-34-35-53-54(58(46)64)47-31-17-19-33-52(47)63(53)44-28-14-5-15-29-44/h1-37H.
What are the key properties of 2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-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-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163600124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).