2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C56H39N5 — CID 163488799

IUPAC2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2Nc2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C56H39N5/c1-56(2)45-28-16-17-29-47(45)58-53-46(56)31-32-49-50(53)41-27-15-18-30-48(41)61(49)54-42(36-19-7-3-8-20-36)33-40(34-43(54)37-21-9-4-10-22-37)55-59-51(38-23-11-5-12-24-38)44(35-57)52(60-55)39-25-13-6-14-26-39/h3-34,58H,1-2H3
InChIKeyFGQDVUBPJRYWRB-UHFFFAOYSA-N
MW781.96 g/mol
LogP14.16
Rot. Bonds6

About 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163488799) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163488799
Molecular FormulaC56H39N5
Molecular Weight781.96 g/mol
Exact Mass781.32
IUPAC Name2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESCC1(C)c2ccccc2Nc2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1-c1ccccc1
InChIInChI=1S/C56H39N5/c1-56(2)45-28-16-17-29-47(45)58-53-46(56)31-32-49-50(53)41-27-15-18-30-48(41)61(49)54-42(36-19-7-3-8-20-36)33-40(34-43(54)37-21-9-4-10-22-37)55-59-51(38-23-11-5-12-24-38)44(35-57)52(60-55)39-25-13-6-14-26-39/h3-34,58H,1-2H3
InChIKeyFGQDVUBPJRYWRB-UHFFFAOYSA-N
XLogP14.16
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 514.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163587903
2-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163600124
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
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-(4-carbazol-9-yl-3-phenylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163540972
4-(5,12-diphenylindolo[3,2-c]carbazol-9-yl)-2,6-diphenylpyrimidine-5-carbonitrile
CID 163455194
2-[3-(3-carbazol-9-ylcarbazol-9-yl)-4,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163625687
4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656764
5-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 158364365
2-[3-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163823475
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163488799) is 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is CC1(C)c2ccccc2Nc2c1ccc1c2c2ccccc2n1-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1-c1ccccc1.
What is the InChIKey of 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is FGQDVUBPJRYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5/c1-56(2)45-28-16-17-29-47(45)58-53-46(56)31-32-49-50(53)41-27-15-18-30-48(41)61(49)54-42(36-19-7-3-8-20-36)33-40(34-43(54)37-21-9-4-10-22-37)55-59-51(38-23-11-5-12-24-38)44(35-57)52(60-55)39-25-13-6-14-26-39/h3-34,58H,1-2H3.
What are the key properties of 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 781.96 g/mol, XLogP of 14.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8,8-dimethyl-13H-indolo[2,3-c]acridin-5-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).