4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

C54H32N6 — CID 163634393

IUPAC4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-c1cccc2c1c1cc3c4ccccc4n(-c4ccccc4)c3cc1n2-c1ccccc1
InChIInChI=1S/C54H32N6/c55-33-38-30-37(53-46(34-56)52(35-16-5-1-6-17-35)57-54(58-53)36-18-7-2-8-19-36)28-29-41(38)43-25-15-27-48-51(43)45-31-44-42-24-13-14-26-47(42)59(39-20-9-3-10-21-39)49(44)32-50(45)60(48)40-22-11-4-12-23-40/h1-32H
InChIKeyXNXMIVCXHWPXIY-UHFFFAOYSA-N
MW764.89 g/mol
LogP13.08
Rot. Bonds6

About 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile

4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163634393) has the molecular formula C54H32N6 and a molecular weight of 764.89 g/mol. Its IUPAC name is 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163634393
Molecular FormulaC54H32N6
Molecular Weight764.89 g/mol
Exact Mass764.27
IUPAC Name4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-c1cccc2c1c1cc3c4ccccc4n(-c4ccccc4)c3cc1n2-c1ccccc1
InChIInChI=1S/C54H32N6/c55-33-38-30-37(53-46(34-56)52(35-16-5-1-6-17-35)57-54(58-53)36-18-7-2-8-19-36)28-29-41(38)43-25-15-27-48-51(43)45-31-44-42-24-13-14-26-47(42)59(39-20-9-3-10-21-39)49(44)32-50(45)60(48)40-22-11-4-12-23-40/h1-32H
InChIKeyXNXMIVCXHWPXIY-UHFFFAOYSA-N
XLogP13.08
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-cyano-4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163596205
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
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 169060002
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-11-yl)pyrimidine-5-carbonitrile
CID 171745771
5-(5-cyano-2,6-diphenylpyrimidin-4-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 170253873
4-(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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
CID 171745781
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683
2-(11,12-diphenylindolo[2,3-a]carbazol-2-yl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163602679
4,6-diphenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
CID 163478634
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile (CID 163634393) is 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-c1cccc2c1c1cc3c4ccccc4n(-c4ccccc4)c3cc1n2-c1ccccc1.
What is the InChIKey of 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is XNXMIVCXHWPXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N6/c55-33-38-30-37(53-46(34-56)52(35-16-5-1-6-17-35)57-54(58-53)36-18-7-2-8-19-36)28-29-41(38)43-25-15-27-48-51(43)45-31-44-42-24-13-14-26-47(42)59(39-20-9-3-10-21-39)49(44)32-50(45)60(48)40-22-11-4-12-23-40/h1-32H.
What are the key properties of 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 764.89 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(5,7-diphenylindolo[2,3-b]carbazol-1-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163634393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).