2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

C50H32N4O — CID 155159781

IUPAC2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2c1oc1ccccc12
InChIInChI=1S/C50H32N4O/c1-50(2)39-22-12-9-19-32(39)36-28-43-37(27-40(36)50)33-20-10-13-23-41(33)54(43)42-26-25-35(45-34-21-11-14-24-44(34)55-48(42)45)49-52-46(30-15-5-3-6-16-30)38(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyGCTYWNOCWQQQFI-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.65
Rot. Bonds4

About 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 155159781) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID155159781
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2c1oc1ccccc12
InChIInChI=1S/C50H32N4O/c1-50(2)39-22-12-9-19-32(39)36-28-43-37(27-40(36)50)33-20-10-13-23-41(33)54(43)42-26-25-35(45-34-21-11-14-24-44(34)55-48(42)45)49-52-46(30-15-5-3-6-16-30)38(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3
InChIKeyGCTYWNOCWQQQFI-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

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
2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159779
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-carbonitrile
CID 155159726
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
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162481731
5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 155158591
7-[1-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[c]carbazole
CID 164847996
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-6-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059992
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-(5-dibenzofuran-2-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 155159224
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(1-phenyldibenzofuran-4-yl)carbazole
CID 146490425
12,12-dimethyl-11-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]indeno[2,1-a]carbazole
CID 155159700

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 155159781) is 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)c2c1oc1ccccc12.
What is the InChIKey of 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is GCTYWNOCWQQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-50(2)39-22-12-9-19-32(39)36-28-43-37(27-40(36)50)33-20-10-13-23-41(33)54(43)42-26-25-35(45-34-21-11-14-24-44(34)55-48(42)45)49-52-46(30-15-5-3-6-16-30)38(29-51)47(53-49)31-17-7-4-8-18-31/h3-28H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-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-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155159781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).