2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile

C50H32N4O — CID 155159779

IUPAC2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2oc3ccccc3c12
InChIInChI=1S/C50H32N4O/c1-50(2)38-22-12-9-19-32(38)33-25-27-40-43(45(33)50)34-20-10-13-23-39(34)54(40)41-28-26-36(48-44(41)35-21-11-14-24-42(35)55-48)49-52-46(30-15-5-3-6-16-30)37(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyGGOUFNLZMDOJEU-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.65
Rot. Bonds4

About 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 155159779) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID155159779
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2oc3ccccc3c12
InChIInChI=1S/C50H32N4O/c1-50(2)38-22-12-9-19-32(38)33-25-27-40-43(45(33)50)34-20-10-13-23-39(34)54(40)41-28-26-36(48-44(41)35-21-11-14-24-42(35)55-48)49-52-46(30-15-5-3-6-16-30)37(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyGGOUFNLZMDOJEU-UHFFFAOYSA-N
XLogP12.65
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
CID 155159159
5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155160065
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159781
2-[1-(1,10-diazaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaen-10-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155158891
4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130334302
5'-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
CID 155159696
2-[4-(5-carbazol-9-yl-14-phenyl-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-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159213
3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 166572260
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432313
3-[4-[5-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 174169518
2-[4-(1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaen-11-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155158885
3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495884

Frequently Asked Questions

What is the IUPAC name of 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 155159779) is 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2oc3ccccc3c12.
What is the InChIKey of 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is GGOUFNLZMDOJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-50(2)38-22-12-9-19-32(38)33-25-27-40-43(45(33)50)34-20-10-13-23-39(34)54(40)41-28-26-36(48-44(41)35-21-11-14-24-42(35)55-48)49-52-46(30-15-5-3-6-16-30)37(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3.
What are the key properties of 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 704.83 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155159779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).